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 | 3136 | 3061 | 71 | A | 2990 | |||
2 | A | 3122 | 3047 | 64 | A | 2983 | |||
3 | A | 2995 | 2923 | 10 | A | 2913 | |||
4 | A | 1479 | 1443 | 17 | A | 1426 | |||
5 | A | 1464 | 1429 | 10 | A | 1419 | |||
6 | A | 1408 | 1374 | 63 | A | 1311 | |||
7 | A | 1002 | 978 | 23 | A | 955 | |||
8 | A | 994 | 970 | 21 | A | 949 | |||
9 | A | 663 | 647 | -47 | A | 694 | |||
10 | A | 428 | 417 | -92 | A | 509 | |||
11 | A | 198 | 194 | -46 | A | 240 | |||
12 | A | 145 | 142 | 8 | A | 134 | |||
13 | A | 75 | 74 | -43 | A | 117 | |||
14 | B | 3136 | 3060 | 70 | B | 2990 | |||
15 | B | 3121 | 3046 | 63 | B | 2983 | |||
16 | B | 2994 | 2922 | 7 | B | 2915 | |||
17 | B | 1482 | 1447 | 17 | B | 1430 | |||
18 | B | 1458 | 1423 | 8 | B | 1415 | |||
19 | B | 1402 | 1368 | 65 | B | 1303 | |||
20 | B | 999 | 975 | 20 | B | 955 | |||
21 | B | 996 | 973 | 24 | B | 949 | |||
22 | B | 660 | 644 | -47 | B | 691 | |||
23 | B | 222 | 217 | -57 | B | 274 | |||
24 | B | 159 | 155 | 21 | B | 134 |
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.