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' | 3178 | 3126 | 66 | A' | 3060 | |||
2 | A' | 3101 | 3050 | -10 | A' | 3060 | |||
3 | A' | 3086 | 3036 | 21 | A' | 3015 | |||
4 | A' | 3082 | 3031 | 33 | A' | 2998 | |||
5 | A' | 3076 | 3026 | 28 | A' | 2998 | |||
6 | A' | 3065 | 3015 | 77 | A' | 2938 | |||
7 | A' | 2971 | 2923 | 4 | A' | 2919 | |||
8 | A' | 1692 | 1664 | 8 | A' | 1656 | |||
9 | A' | 1647 | 1620 | 18 | A' | 1602 | |||
10 | A' | 1486 | 1462 | 17 | A' | 1445 | |||
11 | A' | 1458 | 1434 | -1 | A' | 1435 | |||
12 | A' | 1401 | 1378 | -13 | A' | 1391 | |||
13 | A' | 1391 | 1368 | 11 | A' | 1357 | |||
14 | A' | 1315 | 1293 | -7 | A' | 1300 | |||
15 | A' | 1283 | 1262 | 8 | A' | 1254 | |||
16 | A' | 1190 | 1171 | 2 | A' | 1169 | |||
17 | A' | 1063 | 1046 | 21 | A' | 1025 | |||
18 | A' | 973 | 957 | -7 | A' | 964 | |||
19 | A' | 904 | 889 | 49 | A' | 840 | |||
20 | A' | 627 | 616 | -11 | A' | 627 | |||
21 | A' | 398 | 392 | -10 | A' | 402 | |||
22 | A' | 235 | 231 | 87 | A' | 144 | |||
23 | A" | 3025 | 2975 | 0 | A" | 2975 | |||
24 | A" | 1480 | 1456 | -15 | A" | 1471 | |||
25 | A" | 1050 | 1033 | 24 | A" | 1009 | |||
26 | A" | 1014 | 997 | 0 | A" | 997 | |||
27 | A" | 969 | 953 | 32 | A" | 921 | |||
28 | A" | 909 | 894 | -12 | A" | 906 | |||
29 | A" | 788 | 775 | 2 | A" | 773 | |||
30 | A" | 634 | 623 | -4 | A" | 627 | |||
31 | A" | 347 | 342 | -114 | A" | 456 | |||
32 | A" | 168 | 165 | -6 | A" | 171 | |||
33 | A" | 126 | 124 |
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.