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 | 3821 | 3662 | -13 | A | 3675 | |||
2 | A | 3264 | 3127 | 25 | A | 3102 | |||
3 | A | 3186 | 3053 | 31 | A | 3022 | |||
4 | A | 3164 | 3032 | 37 | A | 2995 | |||
5 | A | 3030 | 2903 | -31 | A | 2934 | |||
6 | A | 2987 | 2862 | -4 | A | 2866 | |||
7 | A | 1724 | 1652 | -1 | A | 1654 | |||
8 | A | 1503 | 1440 | -13 | A | 1453 | |||
9 | A | 1475 | 1413 | -1 | A | 1414 | |||
10 | A | 1422 | 1362 | -21 | A | 1384 | |||
11 | A | 1305 | 1251 | -69 | A | 1320 | |||
12 | A | 1279 | 1226 | -67 | A | 1293 | |||
13 | A | 1240 | 1188 | -3 | A | 1191 | |||
14 | A | 1163 | 1114 | -17 | A | 1132 | |||
15 | A | 1087 | 1041 | -69 | A | 1110 | |||
16 | A | 1028 | 985 | -53 | A | 1038 | |||
17 | A | 971 | 930 | -65 | A | 995 | |||
18 | A | 946 | 906 | -13 | A | 919 | |||
19 | A | 925 | 886 | 1 | A | 885 | |||
20 | A | 652 | 625 | 19 | A | 606 | |||
21 | A | 449 | 430 | ||||||
22 | A | 328 | 314 | -63 | A | 377 | |||
23 | A | 257 | 246 | -31 | A | 277 | |||
24 | A | 114 | 109 | -79 | A | 188 |
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.