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 | 3526 | 3383 | -292 | A | 3675 | |||
2 | A | 3243 | 3112 | 10 | A | 3102 | |||
3 | A | 3188 | 3059 | 37 | A | 3022 | |||
4 | A | 3157 | 3029 | 34 | A | 2995 | |||
5 | A | 3015 | 2893 | -41 | A | 2934 | |||
6 | A | 2969 | 2849 | -17 | A | 2866 | |||
7 | A | 1728 | 1657 | 4 | A | 1654 | |||
8 | A | 1564 | 1501 | 48 | A | 1453 | |||
9 | A | 1505 | 1444 | 30 | A | 1414 | |||
10 | A | 1453 | 1394 | 11 | A | 1384 | |||
11 | A | 1341 | 1287 | -33 | A | 1320 | |||
12 | A | 1288 | 1236 | -57 | A | 1293 | |||
13 | A | 1249 | 1199 | 7 | A | 1191 | |||
14 | A | 1161 | 1114 | -18 | A | 1132 | |||
15 | A | 1048 | 1005 | -105 | A | 1110 | |||
16 | A | 1033 | 991 | -46 | A | 1038 | |||
17 | A | 993 | 952 | -43 | A | 995 | |||
18 | A | 973 | 934 | 14 | A | 919 | |||
19 | A | 919 | 882 | -3 | A | 885 | |||
20 | A | 638 | 612 | 7 | A | 606 | |||
21 | A | 462 | 443 | ||||||
22 | A | 311 | 298 | -79 | A | 377 | |||
23 | A | 282 | 271 | -6 | A | 277 | |||
24 | A | 104 | 100 | -88 | 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.