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 | 3913 | 3703 | 28 | A | 3675 | |||
2 | A | 3258 | 3082 | -20 | A | 3102 | |||
3 | A | 3184 | 3013 | -9 | A | 3022 | |||
4 | A | 3165 | 2995 | -0 | A | 2995 | |||
5 | A | 3067 | 2902 | -32 | A | 2934 | |||
6 | A | 3029 | 2866 | 0 | A | 2866 | |||
7 | A | 1755 | 1661 | 7 | A | 1654 | |||
8 | A | 1522 | 1440 | -13 | A | 1453 | |||
9 | A | 1487 | 1407 | -7 | A | 1414 | |||
10 | A | 1434 | 1357 | -27 | A | 1384 | |||
11 | A | 1325 | 1254 | -66 | A | 1320 | |||
12 | A | 1297 | 1227 | -66 | A | 1293 | |||
13 | A | 1250 | 1183 | -8 | A | 1191 | |||
14 | A | 1174 | 1111 | -21 | A | 1132 | |||
15 | A | 1107 | 1048 | -62 | A | 1110 | |||
16 | A | 1056 | 999 | -39 | A | 1038 | |||
17 | A | 994 | 941 | -54 | A | 995 | |||
18 | A | 977 | 924 | 5 | A | 919 | |||
19 | A | 935 | 885 | -0 | A | 885 | |||
20 | A | 674 | 638 | 32 | A | 606 | |||
21 | A | 459 | 435 | ||||||
22 | A | 350 | 331 | -47 | A | 377 | |||
23 | A | 298 | 282 | 5 | A | 277 | |||
24 | A | 131 | 124 | -64 | 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.