Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3309 | 3115 | 55 | A' | 3060 | |||
2 | A' | 3244 | 3054 | -6 | A' | 3060 | |||
3 | A' | 3227 | 3038 | 23 | A' | 3015 | |||
4 | A' | 3215 | 3027 | 29 | A' | 2998 | |||
5 | A' | 3209 | 3021 | 23 | A' | 2998 | |||
6 | A' | 3199 | 3011 | 73 | A' | 2938 | |||
7 | A' | 3101 | 2919 | -0 | A' | 2919 | |||
8 | A' | 1776 | 1672 | 16 | A' | 1656 | |||
9 | A' | 1703 | 1604 | 2 | A' | 1602 | |||
10 | A' | 1552 | 1461 | 16 | A' | 1445 | |||
11 | A' | 1518 | 1429 | -6 | A' | 1435 | |||
12 | A' | 1474 | 1387 | -4 | A' | 1391 | |||
13 | A' | 1432 | 1348 | -9 | A' | 1357 | |||
14 | A' | 1356 | 1277 | -23 | A' | 1300 | |||
15 | A' | 1320 | 1243 | -11 | A' | 1254 | |||
16 | A' | 1218 | 1146 | -23 | A' | 1169 | |||
17 | A' | 1090 | 1026 | 1 | A' | 1025 | |||
18 | A' | 988 | 930 | -34 | A' | 964 | |||
19 | A' | 912 | 859 | 19 | A' | 840 | |||
20 | A' | 621 | 584 | -43 | A' | 627 | |||
21 | A' | 391 | 368 | -34 | A' | 402 | |||
22 | A' | 227 | 213 | 69 | A' | 144 | |||
23 | A" | 3162 | 2977 | 2 | A" | 2975 | |||
24 | A" | 1540 | 1450 | -21 | A" | 1471 | |||
25 | A" | 1091 | 1027 | 18 | A" | 1009 | |||
26 | A" | 1033 | 972 | -25 | A" | 997 | |||
27 | A" | 984 | 926 | 5 | A" | 921 | |||
28 | A" | 923 | 869 | -37 | A" | 906 | |||
29 | A" | 796 | 749 | -24 | A" | 773 | |||
30 | A" | 635 | 597 | -30 | A" | 627 | |||
31 | A" | 350 | 329 | -127 | A" | 456 | |||
32 | A" | 113 | 107 | -64 | A" | 171 | |||
33 | A" | 103 | 97 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.