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' | 3251 | 3104 | 44 | A' | 3060 | |||
2 | A' | 3180 | 3037 | -23 | A' | 3060 | |||
3 | A' | 3166 | 3023 | 8 | A' | 3015 | |||
4 | A' | 3160 | 3017 | 19 | A' | 2998 | |||
5 | A' | 3152 | 3010 | 12 | A' | 2998 | |||
6 | A' | 3138 | 2996 | 58 | A' | 2938 | |||
7 | A' | 3051 | 2913 | -6 | A' | 2919 | |||
8 | A' | 1727 | 1649 | -7 | A' | 1656 | |||
9 | A' | 1659 | 1584 | -18 | A' | 1602 | |||
10 | A' | 1538 | 1468 | 23 | A' | 1445 | |||
11 | A' | 1498 | 1430 | -5 | A' | 1435 | |||
12 | A' | 1459 | 1393 | 2 | A' | 1391 | |||
13 | A' | 1414 | 1350 | -7 | A' | 1357 | |||
14 | A' | 1341 | 1280 | -20 | A' | 1300 | |||
15 | A' | 1310 | 1251 | -3 | A' | 1254 | |||
16 | A' | 1209 | 1155 | -14 | A' | 1169 | |||
17 | A' | 1082 | 1033 | 8 | A' | 1025 | |||
18 | A' | 982 | 938 | -26 | A' | 964 | |||
19 | A' | 905 | 864 | 24 | A' | 840 | |||
20 | A' | 616 | 588 | -39 | A' | 627 | |||
21 | A' | 389 | 371 | -31 | A' | 402 | |||
22 | A' | 226 | 216 | 72 | A' | 144 | |||
23 | A" | 3111 | 2970 | -5 | A" | 2975 | |||
24 | A" | 1527 | 1458 | -13 | A" | 1471 | |||
25 | A" | 1081 | 1032 | 23 | A" | 1009 | |||
26 | A" | 1008 | 963 | -34 | A" | 997 | |||
27 | A" | 955 | 911 | -10 | A" | 921 | |||
28 | A" | 891 | 850 | -56 | A" | 906 | |||
29 | A" | 786 | 750 | -23 | A" | 773 | |||
30 | A" | 626 | 598 | -29 | A" | 627 | |||
31 | A" | 345 | 329 | -127 | A" | 456 | |||
32 | A" | 119 | 113 | -58 | A" | 171 | |||
33 | A" | 106 | 101 |
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.