Experimental Raman bands (cm−1) for the AA crystal in the Bm form in the y(zz)y (ωy(zz)y) and y(xx)y (ωy(xx)y) geometries, calculated wavenumbers (ωcal.), and assignment of modes at 300 K.
| ω y(zz)y | ω y(xx)y | ω cal. | Assignments (VMARD)a |
|---|---|---|---|
| 2953 | 2953 | 2945 | ν(C121H122) + ν(C121H123) + ν(C121H124) |
| 2940 | 2940 | 2939 | ν(C121H123) + ν(C121H124) |
| 2927 | 2927 | 2923 | ν(C64H72) |
| 2900 | 2900 | 2886 | ν(C121H124) + ν(C121H123) + ν(C121H122) |
| 2883 | 2882 | 2867 | ν(C92H98) + ν(C92H99) + ν(C92H100) |
| 2848 | 2848 | 2853 | ν(C77H85) |
| 1647 | 1647 | 1679 | ν(C2O10) + ν(C71O80) |
| 1503 | 1503 | 1490 | sc(H16C11H17) + sc(H6C15H25) + sc(H42C32H43) |
| 1479 | 1478 | 1476 | γ(H4C3H5C12) |
| 1466 | 1465 | 1463 | τ(C115C116C121H124) |
| 1440 | 1440 | 1429 | τ(C37C46C55H63) |
| 1416 | 1416 | 1391 | sc(C87C92H100) + sc(C87C92H98) + sc(C87C92H99) |
| 1370 | 1368 | 1368 | δ(C55C64H72) |
| 1294 | 1296 | 1293 | δ(H89C84C91) |
| 1235 | — | 1233 | δ(C109C112H114) |
| 1217 | — | 1214 | τ(C46C55C64C71) |
| 1200 | 1201 | 1196 | τ(H9O1C2C7) |
| 1184 | 1184 | 1181 | τ(C112C115C116H119) |
| 1129 | 1129 | 1118 | δ(C109C112C115) |
| 1105 | 1105 | 1093 | ν(C3C12) |
| 1068 | 1067 | 1049 | ν(C55C64) |
| 1063 | 1040 | 1040 | ν(C3C12) |
| — | 993 | 996 | ν(C31C40) |
| 983 | 983 | 983 | ν(C37C46) |
| 959 | 959 | 953 | ν(C84C91) |
| 929 | 929 | 925 | ν(C64C71) |
| 898 | 898 | 892 | δ(C55C64H73) |
| 892 | 892 | 878 | ν(C77C87) + ν(C87C92) + δ(C87C92H100) |
| — | 873 | 865 | τ(H9O1C2O10) |
| 864 | 864 | 855 | ν(C14C23) |
| 843 | 843 | 835 | ν(C64C71) |
| 815 | 815 | 808 | ν(C71O81) |
| 786 | — | 780 | τ(C32C41C50C59) |
| 766 | — | 758 | τ(C3C12C20C28) |
| 631 | 632 | 642 | δ(O1C2O10) + δ(C64C71O80) |
| 575 | 575 | 580 | δ(C46C55C64) |
| 557 | 557 | 557 | δ(C64C71O81) |
| — | 511 | 515 | δ(C58C67C76) |
| — | 480 | 480 | δ(C23C31C40) |
| 463 | — | 465 | δ(O1C2C7) |
| 402 | 402 | 401 | δ(C109C112C115) |
| 329 | 329 | 328 | δ(O1C2C7) |
| — | 280 | 285 | δ(O1C2O10) |
| 229 | 229 | 226 | τ(O10C2C7H13) |
| 186 | 186 | 186 | δ(C55C64H73) |
| — | 166 | 157 | Lattice |
| 132 | 134 | 135 | Lattice |
| 126 | — | 128 | Lattice |
| 111 | — | 113 | Lattice |
| — | 108 | 105 | Lattice |
| 88 | 87 | 84 | Lattice |
| 76 | 71 | 60 | Lattice |
| 59 | 58 | 60 | Lattice |
| 52 | 52 | 53 | Lattice |
a
Nomenclature: τ-torsion; δ-bending; sc-scissoring; ν-stretching; γ-out-of-plane deformation.