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 | 3133 | 73 | A' | 3060 | |||
2 | A' | 3173 | 3066 | 6 | A' | 3060 | |||
3 | A' | 3157 | 3050 | 35 | A' | 3015 | |||
4 | A' | 3142 | 3036 | 38 | A' | 2998 | |||
5 | A' | 3134 | 3029 | 31 | A' | 2998 | |||
6 | A' | 3114 | 3009 | 71 | A' | 2938 | |||
7 | A' | 3028 | 2925 | 6 | A' | 2919 | |||
8 | A' | 1681 | 1625 | -31 | A' | 1656 | |||
9 | A' | 1613 | 1558 | -44 | A' | 1602 | |||
10 | A' | 1524 | 1473 | 28 | A' | 1445 | |||
11 | A' | 1482 | 1432 | -3 | A' | 1435 | |||
12 | A' | 1460 | 1411 | 20 | A' | 1391 | |||
13 | A' | 1397 | 1350 | -7 | A' | 1357 | |||
14 | A' | 1336 | 1291 | -9 | A' | 1300 | |||
15 | A' | 1299 | 1255 | 1 | A' | 1254 | |||
16 | A' | 1198 | 1158 | -11 | A' | 1169 | |||
17 | A' | 1069 | 1033 | 8 | A' | 1025 | |||
18 | A' | 967 | 934 | -30 | A' | 964 | |||
19 | A' | 881 | 851 | 11 | A' | 840 | |||
20 | A' | 605 | 584 | -43 | A' | 627 | |||
21 | A' | 377 | 365 | -37 | A' | 402 | |||
22 | A' | 219 | 212 | 68 | A' | 144 | |||
23 | A" | 3108 | 3003 | 28 | A" | 2975 | |||
24 | A" | 1505 | 1454 | -17 | A" | 1471 | |||
25 | A" | 1078 | 1042 | 33 | A" | 1009 | |||
26 | A" | 1013 | 979 | -18 | A" | 997 | |||
27 | A" | 922 | 891 | -30 | A" | 921 | |||
28 | A" | 827 | 799 | -107 | A" | 906 | |||
29 | A" | 777 | 751 | -22 | A" | 773 | |||
30 | A" | 621 | 600 | -27 | A" | 627 | |||
31 | A" | 335 | 324 | -132 | A" | 456 | |||
32 | A" | 121 | 117 | -54 | A" | 171 | |||
33 | A" | 90 | 87 |
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.