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 | 3175 | 3047 | 57 | A | 2990 | |||
2 | A | 3157 | 3029 | 46 | A | 2983 | |||
3 | A | 3060 | 2937 | 24 | A | 2913 | |||
4 | A | 1525 | 1464 | 38 | A | 1426 | |||
5 | A | 1512 | 1450 | 31 | A | 1419 | |||
6 | A | 1415 | 1358 | 47 | A | 1311 | |||
7 | A | 1008 | 967 | 12 | A | 955 | |||
8 | A | 1004 | 963 | 14 | A | 949 | |||
9 | A | 655 | 629 | -65 | A | 694 | |||
10 | A | 405 | 388 | -121 | A | 509 | |||
11 | A | 198 | 190 | -50 | A | 240 | |||
12 | A | 134 | 129 | -5 | A | 134 | |||
13 | A | 75 | 72 | -45 | A | 117 | |||
14 | B | 3175 | 3047 | 57 | B | 2990 | |||
15 | B | 3157 | 3029 | 46 | B | 2983 | |||
16 | B | 3060 | 2936 | 21 | B | 2915 | |||
17 | B | 1528 | 1466 | 36 | B | 1430 | |||
18 | B | 1507 | 1446 | 31 | B | 1415 | |||
19 | B | 1410 | 1352 | 49 | B | 1303 | |||
20 | B | 1007 | 966 | 11 | B | 955 | |||
21 | B | 1004 | 963 | 14 | B | 949 | |||
22 | B | 652 | 626 | -65 | B | 691 | |||
23 | B | 227 | 218 | -56 | B | 274 | |||
24 | B | 145 | 139 | 5 | 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.