Table 10.
Primary Assignments for Monomer Frequencies Calculated by NMODE/GLYCAM.
| Frequency, cm−1 | Primary assignment |
|---|---|
| 66 | T[O6-C6-H61(1.000)] |
| 91 | T[O6-C6-C5(1.000)] |
| 107 | U(ETO)[O3(1.064),O4(0.904),O2(0.568),[&B,O3-C3-H3(1.000)]] |
| 149 | U(ETO)[O1(0.976),[&T,O1-C1-C2(1.000)]] |
| 214 | T[H4O-O4-C4(1.000)] |
| 231 | T[H4O-O4-C4(1.000),H6O-O6-C6(0.498),C6-O6-H6O(0.427), C6-C5-C4(0.422)] |
| 253 | U(ECO)[O1(1.027),[&S,O1-HO1(1.000)][&B,O1-C1-C2(1.000)]] |
| 272 | T[H6O-O6-C6(1.000)] |
| 282 | T[H2O-O2-C2(1.000)] |
| 298 | U(ECO)[O3(0.950),O4(0.907),O2(0.377),[&B,O4-C4-C3(1.000)]] |
| 303 | T[HO1-O1-C1(1.000)] |
| 313 | T[HO1-O1-C1(1.000)] |
| 353 | U(ERBO)[O3(1.076),[&S,O3-C3(1.000)]] |
| 369 | U(ERBO)[O2(0.982),[&B,O1-C1-H1(1.000)]] |
| 382 | T[H2O-O2-C2(1.000)] |
| 410 | T[H3O-O3-C3(1.000)] |
| 422 | T[H3O-O3-C3(1.000),HO1-O1-C1(0.742)] |
| 458 | T[H3O-O3-C3(1.000)] |
| 481 | U(RB)[O5(0.833),[&B,O5-C1-C2(1.000)]] |
| 521 | U(ROPD)[O5(0.735),C4(0.668),[&T,O5-C5-C4(1.000)]] |
| 570 | U(RC)[O5(0.657),C3(0.505),[&S,O5-C1(1.000)]] |
| 584 | U(RC)[C4(0.974),C5(0.734),[&B,C4-C3-O3(1.000)]] |
| 661 | U(RB)[C1(0.929),O5(0.386),[&T,C1-O1-HO1(1.000)]] |
| 835 | ST[H61(1.000),H62(0.620)] |
| 881 | U(RB)[O5(0.335),[&S,C1-H1(1.000)]] |
| 951 | T[C6-C5-O5(1.000)] |
| 977 | U(ROPD)[C4(0.870),[&T,C4-C3-O3(1.000)]] |
| 983 | U(RB)[C1(0.616),C4(0.356),[&T,C3-C4-O4(1.000)]] |
| 995 | U(RC)[C1(0.770),O5(0.755),[&S,C1-O5(1.000)]] |
| 1028 | U(ROPD)[C5(1.005),C2(0.388),[&S,C5-H5(1.000)]] |
| 1054 | U(RC)[C5(0.316),[&T,C3-C4-H4(1.000)]] |
| 1073 | U(ECH)[H3(0.989),[&T,H3-C3-O3(1.000)]] |
| 1088 | U(RB)[C2(0.768),C4(0.667),[&S,C2-O2(1.000)]] |
| 1103 | U(ECH)[H4(0.953),H5(0.877),[&T,H4-C4-O4(1.000)]] |
| 1130 | U(ETH)[H5(0.837),H4(0.529),[&T,H5-C5-C4(1.000)]] |
| 1135 | U(ECH)[H2(0.964),[&T,H2-C2-O2(1.000)]] |
| 1236 | B[HO1-O1-C1(1.000)] |
| 1274 | B[H3O-O3-C3(1.000)] |
| 1285 | B[H2O-O2-C2(1.000)] |
| 1302 | B[H6O-O6-C6(1.000)] |
| 1303 | B[H4O-O4-C4(1.000),H6O-O6-C6(0.588)] |
| 1315 | ST[H61(1.000),H62(0.900)] |
| 1344 | U(ECH)[H5(0.821),H4(0.802),[&T,H5-C5-O5(1.000)]] |
| 1367 | U(ECH)[H2(0.985),[&T,H2-C2-O2(1.000)]] |
| 1393 | U(ETH)[H4(1.005),H2(0.725),[&B,H3-C3-C4(1.000)]] |
| 1433 | U(ETH)[H2(0.984),H3(0.896),[&T,H2-C2-C1(1.000)]] |
| 1466 | U(ETH)[H5(0.923),H4(0.630),[&T,H5-C5-C4(1.000)]] |
| 1513 | U(ETH)[H1(0.999),[&T,H1-C1-C2(1.000)]] |
| 1537 | U(ECH)[H5(0.857),[&T,H5-C5-C6(1.000)]] |
| 1545 | U(RC)[C4(0.921),C1(0.456),[&T,C3-C2-H2(1.000)]] |
| 1571 | U(RB)[C3(0.580),[&S,C2-C1(1.000)]] |
| 1599 | U(RB)[C2(0.799),C4(0.558),[&T,C2-C1-O1(1.000)]] |
| 1613 | AT[H62(1.000),H61(0.999)] |
| 1635 | S[C6-O6(1.000),C6-C5(0.868)] |
| 2912 | SS[H61(1.000),H62(0.975)] |
| 2944 | U(EOPSH)[H3(0.993),H4(0.873),H2(0.434),[&S,H3-C3(1.000)]] |
| 2947 | U(ERBH)[H1(0.894),[&S,H1-C1(1.000)]] |
| 2947 | U(ERBH)[H1(0.893),[&S,H1-C1(1.000)]] |
| 2951 | U(EOPSH)[H5(1.000),H2(0.947),H3(0.422),[&S,H5-C5(1.000)]] |
| 2956 | U(EOPSH)[H4(0.997),H3(0.980),[&S,H4-C4(1.000)]] |
| 2980 | AS[H62(1.000),H61(0.954)] |
| 3709 | S[H2O-O2(1.000)] |
| 3711 | S[H6O-O6(1.000)] |
| 3711 | S[H4O-O4(1.000),H6O-O6(0.518)] |
| 3714 | S[H3O-O3(1.000),H4O-O4(0.420)] |
| 3720 | S[HO1-O1(1.000)] |
Assignment notation details: Assignments begin with a class abbreviation (e.g., S, AT, ETH, etc.) and are followed by a list of atom sets significantly involved in that sort of motion. In any atom set, the first atom is the one whose motion is being considered. Stretches and bends are referenced to 1 and 2 other valence-connected atoms, respectively. Torsions are referenced to only two other atoms (and not three) because torsional motion is considered as being about a given bond. For toroidal and circumferential (ring) motions, each set includes only the atom(s) moving most significantly with respect to the ring. The weights in parentheses are a general indication of the significance of the motion. Weights for simple (non-ring) motions are all scaled so that the maximum significance is 1. Weights for ring-related motions are scaled accordingly, but after the simple motions are scaled, so their significances might be greater than one. Assignment abbreviations: Simple motions are noted without prefix or suffix. They are: S = stretch; B = bend; T = torsion. Complex motions typically have a prefix, a suffix, or both, in addition to an indication of motion type. The motion types, in addition to those employed in simple modes are: OPS = out of plane stretch (axial atoms); OPD = out of plane distortion; RB = ring “breathing” (expansion/contraction) motion; RC = ring circumferential motion; RT = ring toroidal motion. The prefix E indicates that the motion is of exocyclic atoms (O or H). In the combinations ET and EC, the T stands for toroidal and the C, for circumferential. The prefix S or A represents “symmetric” or “asymmetric.” For example, SS indicates symmetric stretch of two equivalent atoms. An “O” or “H” suffix indicates oxygen or hydrogen. A lack of a suffix indicates motion of the main ring. Concerted ring-related motions that do not fall easily into one of the above classes are prefixed with “U.”