Table 5.
Cyclohexane boat to chair conversion results comparing full NMA to VSA. All frequencies are listed in cm−1 and degenerate modes are designated a and b.
| Chair | Transition state | Twist-boat | Boat | ||||
|---|---|---|---|---|---|---|---|
| VSA Freq. | Full NMA Freq. (% overlap) | VSA Freq. | Full NMA Freq. (% overlap) | VSA Freq. | Full NMA Freq. (% overlap) | VSA Freq. | Full NMA Freq. (% overlap) |
| 241a | 236a (100) | −219 | −234 (100) | 93 | 93 (100) | −88 | −88 (100) |
| 236b (0) | |||||||
| 241b | 236b (100) | 24 | 24 (100) | 253 | 243 (100) | 222 | 215 (100) |
| 236a (0) | |||||||
| 402 | 377 (100) | 327 | 313 (99) | 297 | 286 (100) | 314 | 302 (100) |
| 464a | 454a (99) | 478 | 462 (98) | 481 | 478 (100) | 481 | 478 (100) |
| 464b | 454b (99) | 480 | 473 (99) | 483 | 461 (97) | 488 | 467 (97) |
| 675 | 565 (86) | 733 | 644 (79) | 688 | 598 (87) | 689 | 596 (86) |
| 905 (51) | 893 (46) | 888 (44) | 888 (49) | ||||
| 862 | 800 (91) | 822 | 785 (89) | 854 | 797 (85) | 850 | 804 (87) |
| 1079 (38) | 839 (31) | 932 (51) | 944 (44) | ||||
| 973a | 880 (68) | 951 | 900 (90) | 962 | 906 (86) | 954 | 899 (94) |
| 938a (65) | 888 (41) | ||||||
| 938b (0) | |||||||
| 973b | 880 (68) | 972 | 883 (79) | 977 | 874 (78) | 981 | 869 (80) |
| 938a (0) | 1035 (44) | 1046 (49) | 1043 (50) | ||||
| 938b (65) | |||||||
| 1144a | 777 (35) | 1171 | 1072 (76) | 1164 | 1089 (72) | 1172 | 1093 (73) |
| 1076a (85) | 1342 (39) | 1372 (46) | 1365 (51) | ||||
| 1374a (0) | |||||||
| 1144b | 777 (35) | 1196 | 1100 (75) | 1190 | 1069 (76) | 1188 | 1070 (76) |
| 1076b (0) | 1389 (44) | 1376 (53) | 1382 (56) | ||||
| 1374b (85) | |||||||
| 1200 | 1079 (76) | 1245 | 1141 (68) | 1211 | 1114 (75) | 1214 | 1118 (74) |
| 1184 (65) | 1342 (34) | 1337 (65) | 1335 (64) | ||||
| 1352 (41) | |||||||