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 | 4186 | 3791 | 116 | A | 3675 | |||
2 | A | 3372 | 3053 | -49 | A | 3102 | |||
3 | A | 3312 | 2999 | -23 | A | 3022 | |||
4 | A | 3288 | 2977 | -18 | A | 2995 | |||
5 | A | 3170 | 2870 | -64 | A | 2934 | |||
6 | A | 3126 | 2830 | -36 | A | 2866 | |||
7 | A | 1870 | 1694 | 40 | A | 1654 | |||
8 | A | 1642 | 1487 | 34 | A | 1453 | |||
9 | A | 1604 | 1452 | 38 | A | 1414 | |||
10 | A | 1546 | 1400 | 17 | A | 1384 | |||
11 | A | 1417 | 1283 | -37 | A | 1320 | |||
12 | A | 1382 | 1251 | -42 | A | 1293 | |||
13 | A | 1349 | 1221 | 30 | A | 1191 | |||
14 | A | 1253 | 1134 | 3 | A | 1132 | |||
15 | A | 1188 | 1075 | -35 | A | 1110 | |||
16 | A | 1138 | 1031 | -7 | A | 1038 | |||
17 | A | 1080 | 978 | -17 | A | 995 | |||
18 | A | 1049 | 950 | 30 | A | 919 | |||
19 | A | 977 | 885 | -0 | A | 885 | |||
20 | A | 710 | 643 | 37 | A | 606 | |||
21 | A | 478 | 433 | ||||||
22 | A | 358 | 324 | -54 | A | 377 | |||
23 | A | 277 | 251 | -26 | A | 277 | |||
24 | A | 124 | 112 | -76 | 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.