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 | 3708 | 3685 | 10 | A | 3675 | |||
2 | A | 3168 | 3148 | 47 | A | 3102 | |||
3 | A | 3090 | 3071 | 49 | A | 3022 | |||
4 | A | 3071 | 3052 | 57 | A | 2995 | |||
5 | A | 2950 | 2932 | -2 | A | 2934 | |||
6 | A | 2903 | 2885 | 19 | A | 2866 | |||
7 | A | 1665 | 1654 | 1 | A | 1654 | |||
8 | A | 1427 | 1418 | -35 | A | 1453 | |||
9 | A | 1402 | 1394 | -20 | A | 1414 | |||
10 | A | 1351 | 1343 | -41 | A | 1384 | |||
11 | A | 1264 | 1257 | -63 | A | 1320 | |||
12 | A | 1223 | 1216 | -77 | A | 1293 | |||
13 | A | 1180 | 1173 | -18 | A | 1191 | |||
14 | A | 1117 | 1110 | -21 | A | 1132 | |||
15 | A | 1014 | 1008 | -102 | A | 1110 | |||
16 | A | 977 | 971 | -67 | A | 1038 | |||
17 | A | 928 | 922 | -73 | A | 995 | |||
18 | A | 919 | 914 | -6 | A | 919 | |||
19 | A | 892 | 886 | 1 | A | 885 | |||
20 | A | 630 | 626 | 20 | A | 606 | |||
21 | A | 433 | 431 | ||||||
22 | A | 319 | 317 | -60 | A | 377 | |||
23 | A | 244 | 243 | -34 | A | 277 | |||
24 | A | 108 | 107 | -81 | 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.