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 | 3766 | 3615 | 65 | A | 3550 | |||
2 | A | 3625 | 3480 | 30 | A | 3450 | |||
3 | A | 3161 | 3035 | 68 | A | 2967 | |||
4 | A | 3143 | 3018 | 118 | A | 2900 | |||
5 | A | 3065 | 2943 | 83 | A | 2860 | |||
6 | A | 1820 | 1747 | 14 | A | 1733 | |||
7 | A | 1623 | 1558 | -42 | A | 1600 | |||
8 | A | 1487 | 1428 | -5 | A | 1433 | |||
9 | A | 1465 | 1407 | -26 | A | 1433 | |||
10 | A | 1397 | 1341 | -44 | A | 1385 | |||
11 | A | 1349 | 1295 | -24 | A | 1319 | |||
12 | A | 1122 | 1077 | -57 | A | 1134 | |||
13 | A | 1048 | 1006 | -34 | A | 1040 | |||
14 | A | 981 | 941 | -24 | A | 965 | |||
15 | A | 853 | 819 | -39 | A | 858 | |||
16 | A | 677 | 650 | 25 | A | 625 | |||
17 | A | 544 | 522 | -26 | A | 548 | |||
18 | A | 520 | 500 | -7 | A | 507 | |||
19 | A | 423 | 406 | -21 | A | 427 | |||
20 | A | 202 | 193 | -65 | A | 259 | |||
21 | A | 27 | 26 | A |
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.