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' | 3258 | 3102 | 42 | A' | 3060 | |||
2 | A' | 3198 | 3045 | -15 | A' | 3060 | |||
3 | A' | 3180 | 3028 | 13 | A' | 3015 | |||
4 | A' | 3172 | 3021 | 23 | A' | 2998 | |||
5 | A' | 3163 | 3012 | 14 | A' | 2998 | |||
6 | A' | 3152 | 3002 | 64 | A' | 2938 | |||
7 | A' | 3061 | 2915 | -4 | A' | 2919 | |||
8 | A' | 1769 | 1685 | 29 | A' | 1656 | |||
9 | A' | 1695 | 1614 | 12 | A' | 1602 | |||
10 | A' | 1544 | 1470 | 25 | A' | 1445 | |||
11 | A' | 1509 | 1437 | 2 | A' | 1435 | |||
12 | A' | 1469 | 1399 | 8 | A' | 1391 | |||
13 | A' | 1427 | 1359 | 2 | A' | 1357 | |||
14 | A' | 1353 | 1289 | -11 | A' | 1300 | |||
15 | A' | 1321 | 1258 | 4 | A' | 1254 | |||
16 | A' | 1216 | 1158 | -11 | A' | 1169 | |||
17 | A' | 1090 | 1038 | 13 | A' | 1025 | |||
18 | A' | 987 | 940 | -24 | A' | 964 | |||
19 | A' | 911 | 867 | 27 | A' | 840 | |||
20 | A' | 621 | 591 | -36 | A' | 627 | |||
21 | A' | 393 | 374 | -28 | A' | 402 | |||
22 | A' | 228 | 217 | 73 | A' | 144 | |||
23 | A" | 3116 | 2967 | -8 | A" | 2975 | |||
24 | A" | 1533 | 1460 | -11 | A" | 1471 | |||
25 | A" | 1090 | 1038 | 29 | A" | 1009 | |||
26 | A" | 1022 | 974 | -23 | A" | 997 | |||
27 | A" | 977 | 930 | 9 | A" | 921 | |||
28 | A" | 919 | 875 | -31 | A" | 906 | |||
29 | A" | 798 | 760 | -13 | A" | 773 | |||
30 | A" | 635 | 604 | -23 | A" | 627 | |||
31 | A" | 352 | 336 | -120 | A" | 456 | |||
32 | A" | 116 | 111 | -60 | A" | 171 | |||
33 | A" | 103 | 98 |
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.