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 | 3511 | 3463 | -212 | A | 3675 | |||
2 | A | 3189 | 3145 | 43 | A | 3102 | |||
3 | A | 3115 | 3072 | 50 | A | 3022 | |||
4 | A | 3095 | 3053 | 58 | A | 2995 | |||
5 | A | 2952 | 2912 | -22 | A | 2934 | |||
6 | A | 2901 | 2861 | -5 | A | 2866 | |||
7 | A | 1686 | 1663 | 9 | A | 1654 | |||
8 | A | 1500 | 1479 | 26 | A | 1453 | |||
9 | A | 1457 | 1437 | 23 | A | 1414 | |||
10 | A | 1397 | 1378 | -6 | A | 1384 | |||
11 | A | 1303 | 1285 | -35 | A | 1320 | |||
12 | A | 1250 | 1232 | -61 | A | 1293 | |||
13 | A | 1198 | 1181 | -10 | A | 1191 | |||
14 | A | 1137 | 1122 | -10 | A | 1132 | |||
15 | A | 1015 | 1001 | -109 | A | 1110 | |||
16 | A | 979 | 966 | -72 | A | 1038 | |||
17 | A | 950 | 937 | -58 | A | 995 | |||
18 | A | 940 | 927 | 8 | A | 919 | |||
19 | A | 908 | 895 | 10 | A | 885 | |||
20 | A | 637 | 628 | 22 | A | 606 | |||
21 | A | 443 | 437 | ||||||
22 | A | 316 | 312 | -65 | A | 377 | |||
23 | A | 252 | 248 | -29 | A | 277 | |||
24 | A | 106 | 105 | -84 | 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.