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' | 3242 | 3067 | 7 | A' | 3060 | |||
2 | A' | 3196 | 3024 | -36 | A' | 3060 | |||
3 | A' | 3178 | 3007 | -8 | A' | 3015 | |||
4 | A' | 3156 | 2987 | -11 | A' | 2998 | |||
5 | A' | 3153 | 2984 | -14 | A' | 2998 | |||
6 | A' | 3140 | 2971 | 33 | A' | 2938 | |||
7 | A' | 3044 | 2881 | -38 | A' | 2919 | |||
8 | A' | 1756 | 1661 | 5 | A' | 1656 | |||
9 | A' | 1697 | 1606 | 4 | A' | 1602 | |||
10 | A' | 1496 | 1415 | -30 | A' | 1445 | |||
11 | A' | 1477 | 1397 | -38 | A' | 1435 | |||
12 | A' | 1422 | 1345 | -46 | A' | 1391 | |||
13 | A' | 1397 | 1322 | -35 | A' | 1357 | |||
14 | A' | 1328 | 1257 | -43 | A' | 1300 | |||
15 | A' | 1294 | 1224 | -30 | A' | 1254 | |||
16 | A' | 1191 | 1127 | -42 | A' | 1169 | |||
17 | A' | 1066 | 1008 | -17 | A' | 1025 | |||
18 | A' | 969 | 917 | -47 | A' | 964 | |||
19 | A' | 903 | 854 | 14 | A' | 840 | |||
20 | A' | 612 | 580 | -47 | A' | 627 | |||
21 | A' | 391 | 370 | -32 | A' | 402 | |||
22 | A' | 220 | 208 | 64 | A' | 144 | |||
23 | A" | 3098 | 2932 | -43 | A" | 2975 | |||
24 | A" | 1485 | 1405 | -66 | A" | 1471 | |||
25 | A" | 1066 | 1008 | -1 | A" | 1009 | |||
26 | A" | 1049 | 992 | -5 | A" | 997 | |||
27 | A" | 1009 | 955 | 34 | A" | 921 | |||
28 | A" | 964 | 912 | 6 | A" | 906 | |||
29 | A" | 807 | 764 | -9 | A" | 773 | |||
30 | A" | 644 | 609 | -18 | A" | 627 | |||
31 | A" | 357 | 338 | -118 | A" | 456 | |||
32 | A" | 134 | 127 | -44 | A" | 171 | |||
33 | A" | 45i | 42i |
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.