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' | 3396 | 3076 | 16 | A' | 3060 | |||
2 | A' | 3355 | 3038 | -22 | A' | 3060 | |||
3 | A' | 3333 | 3018 | 3 | A' | 3015 | |||
4 | A' | 3315 | 3002 | 4 | A' | 2998 | |||
5 | A' | 3306 | 2994 | -4 | A' | 2998 | |||
6 | A' | 3286 | 2976 | 38 | A' | 2938 | |||
7 | A' | 3190 | 2889 | -30 | A' | 2919 | |||
8 | A' | 1881 | 1704 | 48 | A' | 1656 | |||
9 | A' | 1813 | 1642 | 40 | A' | 1602 | |||
10 | A' | 1663 | 1506 | 61 | A' | 1445 | |||
11 | A' | 1626 | 1473 | 38 | A' | 1435 | |||
12 | A' | 1584 | 1434 | 43 | A' | 1391 | |||
13 | A' | 1555 | 1408 | 51 | A' | 1357 | |||
14 | A' | 1478 | 1338 | 38 | A' | 1300 | |||
15 | A' | 1430 | 1295 | 41 | A' | 1254 | |||
16 | A' | 1296 | 1174 | 5 | A' | 1169 | |||
17 | A' | 1181 | 1069 | 44 | A' | 1025 | |||
18 | A' | 1024 | 927 | -37 | A' | 964 | |||
19 | A' | 929 | 841 | 1 | A' | 840 | |||
20 | A' | 676 | 613 | -14 | A' | 627 | |||
21 | A' | 434 | 393 | -9 | A' | 402 | |||
22 | A' | 248 | 225 | 81 | A' | 144 | |||
23 | A" | 3227 | 2922 | -53 | A" | 2975 | |||
24 | A" | 1661 | 1504 | 33 | A" | 1471 | |||
25 | A" | 1211 | 1096 | 87 | A" | 1009 | |||
26 | A" | 1171 | 1060 | 63 | A" | 997 | |||
27 | A" | 1150 | 1042 | 121 | A" | 921 | |||
28 | A" | 1102 | 998 | 92 | A" | 906 | |||
29 | A" | 902 | 817 | 44 | A" | 773 | |||
30 | A" | 713 | 646 | 19 | A" | 627 | |||
31 | A" | 399 | 361 | -95 | A" | 456 | |||
32 | A" | 129 | 117 | -54 | A" | 171 | |||
33 | A" | 109 | 99 |
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.