Table 11.
Comparison of Vibrational Analyses for the α-D-Glucopyranose Monomer Using Geometries Computed at the Molecular Mechanics and Quantum Mechanics Levels.
| NMODE GLYCAM
|
B3LYP /6-31++g(2d,2p)//6-31++g(2d,2p)
|
HF/6-31G*//6-31G*
|
||||
|---|---|---|---|---|---|---|
| Frequency cm−1 | Frequency cm−1 | IR Intensity (kmmol−1) | Frequency cm−1 | IR Intensity (kmmol−1) | ||
| H—O Stretches | ||||||
| 3720 | 3857 | 39.1 | 4132 | 63.8 | ||
| 3714 | 3851 | 40.3 | 4119 | 56.3 | ||
| 3711 | 3826 | 45.9 | 4099 | 59 | ||
| 3711 | 3825 | 52 | 4095 | 95.4 | ||
| 3709 | 3811 | 49.4 | 4089 | 56.1 | ||
| H—C Stretches | ||||||
| 2980 | 3063 | 43.3 | 3283 | 78.6 | ||
| 2956 | 3057 | 15.7 | 3270 | 32.8 | ||
| 2951 | 3040 | 19.7 | 3266 | 34.3 | ||
| 2947 | 3031 | 17 | 3224 | 56.9 | ||
| 2947 | 3012 | 42.4 | 3207 | 58.6 | ||
| 2944 | 2992 | 17.9 | 3195 | 2.8 | ||
| 2912 | 2988 | 58.4 | 3189 | 49.8 | ||
| —C6— Distortions | ||||||
| 1635 | 1458 | 12.2 | 1635 | 0.6 | ||
| 1065 | 52.3 | 1206 | 37.4 | |||
| 421 | 3.2 | 463 | 42.7 | |||
| Other H—C (Bends, Distortions, Toroidal and Circumferential Motions) | ||||||
| 1613 | 1498 | 6.9 | 1667 | 7 | ||
| 1537 | 1441 | 19.1 | 1620 | 11 | ||
| 1513 | 1416 | 13.3 | 1593 | 6 | ||
| 1466 | 1410 | 3.8 | 1583 | 25.1 | ||
| 1433 | 1387 | 1.9 | 1567 | 27.5 | ||
| 1393 | 1382 | 12.6 | 1552 | 47.9 | ||
| 1367 | 1366 | 8.1 | 1536 | 30.5 | ||
| 1344 | 1357 | 4.8 | 1515 | 23.2 | ||
| 1315 | 1351 | 38.3 | 1502 | 17.7 | ||
| 1135 | 1290 | 7 | 1486 | 26 | ||
| 1130 | 1281 | 13.5 | 1416 | 6.4 | ||
| 1103 | 1265 | 14.7 | 1402 | 42.4 | ||
| 1073 | 1232 | 20.9 | 1368 | 91.3 | ||
| 835 | 1222 | 22.1 | 1300 | 102.5 | ||
| 1194 | 25.7 | 944 | 24.5 | |||
| 850 | 12.8 | |||||
| H–O—C Bends | ||||||
| 1303 | 1276 | 62.3 | 1437 | 72.5 | ||
| 1302 | 1339 | 51.6 | ||||
| 1285 | 1321 | 57.5 | ||||
| 1274 | ||||||
| 1236 | ||||||
| H–O—C Torsions | ||||||
| 458 | 384 | 65.1 | 444 | 84.8 | ||
| 422 | 366 | 58.7 | 424 | 51.9 | ||
| 410 | 360 | 44.9 | 419 | 105.2 | ||
| 382 | 332 | 93 | 386 | 98.9 | ||
| 313 | 226 | 79.7 | 306 | 20.1 | ||
| 303 | 221 | 50.8 | 262 | 123.2 | ||
| 282 | 171 | 94 | 252 | 55.4 | ||
| 272 | 207 | 90.3 | ||||
| 231 | ||||||
| 214 | ||||||
| Other Exocyclic (Non-Ring) O Motions | ||||||
| 881 | 1102 | 72.2 | 1298 | 69.2 | ||
| 570 | 1042 | 287.4 | 1274 | 190.4 | ||
| 521 | 637 | 28 | 696 | 25.6 | ||
| 481 | 555 | 23.7 | 602 | 18.3 | ||
| 369 | 534 | 18.9 | 581 | 51.4 | ||
| 353 | 436 | 25.7 | 486 | 65.9 | ||
| 298 | 400 | 38.5 | 399 | 17.2 | ||
| 253 | 269 | 13.6 | 293 | 2.8 | ||
| 149 | 251 | 8.6 | 274 | 2.9 | ||
| 107 | 247 | 9.9 | 155 | 1.8 | ||
| 143 | 3.9 | |||||
| 113 | 3 | |||||
| Motions of the Ring | ||||||
| 1599 | 1464 | 12 | 1258 | 142.8 | ||
| 1571 | 1148 | 53.8 | 1255 | 29.1 | ||
| 1545 | 1129 | 13.3 | 1228 | 25.6 | ||
| 1088 | 1117 | 95.9 | 1215 | 207.9 | ||
| 1054 | 1082 | 71.9 | 1152 | 16.6 | ||
| 1028 | 1075 | 42.2 | 1126 | 32 | ||
| 995 | 1049 | 112.1 | 1099 | 16.5 | ||
| 983 | 1012 | 43 | 979 | 20.5 | ||
| 977 | 995 | 14.3 | 851 | 49.3 | ||
| 661 | 908 | 12.2 | 653 | 43.7 | ||
| 584 | 770 | 38.4 | ||||
| 595 | 22.1 | |||||
| Other Motions of C6 and O6 | ||||||
| 951 | 306 | 14.3 | 1193 | 60.8 | ||
| 91 | 94 | 6.4 | 334 | 9.3 | ||
| 66 | 65 | 0.9 | 123 | 2.4 | ||
| 106 | 4.7 | |||||
| 75 | 2.9 | |||||