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 | 3903 | 3744 | 69 | A | 3675 | |||
2 | A | 3241 | 3109 | 7 | A | 3102 | |||
3 | A | 3169 | 3041 | 19 | A | 3022 | |||
4 | A | 3149 | 3021 | 26 | A | 2995 | |||
5 | A | 3022 | 2899 | -35 | A | 2934 | |||
6 | A | 2979 | 2858 | -8 | A | 2866 | |||
7 | A | 1738 | 1667 | 14 | A | 1654 | |||
8 | A | 1505 | 1444 | -9 | A | 1453 | |||
9 | A | 1473 | 1414 | -0 | A | 1414 | |||
10 | A | 1421 | 1364 | -20 | A | 1384 | |||
11 | A | 1309 | 1255 | -65 | A | 1320 | |||
12 | A | 1284 | 1232 | -61 | A | 1293 | |||
13 | A | 1243 | 1193 | 2 | A | 1191 | |||
14 | A | 1165 | 1118 | -14 | A | 1132 | |||
15 | A | 1101 | 1057 | -53 | A | 1110 | |||
16 | A | 1039 | 997 | -41 | A | 1038 | |||
17 | A | 970 | 931 | -64 | A | 995 | |||
18 | A | 955 | 916 | -3 | A | 919 | |||
19 | A | 924 | 886 | 1 | A | 885 | |||
20 | A | 657 | 631 | 25 | A | 606 | |||
21 | A | 452 | 433 | ||||||
22 | A | 328 | 314 | -63 | A | 377 | |||
23 | A | 251 | 240 | -37 | A | 277 | |||
24 | A | 119 | 114 | -74 | 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.