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 | 3641 | 3388 | -287 | A | 3675 | |||
2 | A | 3289 | 3060 | -42 | A | 3102 | |||
3 | A | 3244 | 3018 | -4 | A | 3022 | |||
4 | A | 3207 | 2984 | -11 | A | 2995 | |||
5 | A | 3099 | 2883 | -51 | A | 2934 | |||
6 | A | 3066 | 2853 | -13 | A | 2866 | |||
7 | A | 1773 | 1650 | -4 | A | 1654 | |||
8 | A | 1633 | 1519 | 66 | A | 1453 | |||
9 | A | 1560 | 1452 | 38 | A | 1414 | |||
10 | A | 1509 | 1404 | 20 | A | 1384 | |||
11 | A | 1387 | 1291 | -29 | A | 1320 | |||
12 | A | 1324 | 1232 | -61 | A | 1293 | |||
13 | A | 1298 | 1208 | 17 | A | 1191 | |||
14 | A | 1199 | 1115 | -16 | A | 1132 | |||
15 | A | 1079 | 1004 | -106 | A | 1110 | |||
16 | A | 1070 | 996 | -42 | A | 1038 | |||
17 | A | 1035 | 963 | -32 | A | 995 | |||
18 | A | 1013 | 943 | 23 | A | 919 | |||
19 | A | 934 | 869 | -16 | A | 885 | |||
20 | A | 657 | 611 | 5 | A | 606 | |||
21 | A | 474 | 441 | ||||||
22 | A | 323 | 301 | -77 | A | 377 | |||
23 | A | 280 | 261 | -16 | A | 277 | |||
24 | A | 98 | 91 | -97 | 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.