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 | 3780 | 3589 | 39 | A | 3550 | |||
2 | A | 3631 | 3448 | -2 | A | 3450 | |||
3 | A | 3211 | 3049 | 82 | A | 2967 | |||
4 | A | 3176 | 3015 | 115 | A | 2900 | |||
5 | A | 3091 | 2934 | 74 | A | 2860 | |||
6 | A | 1795 | 1704 | -29 | A | 1733 | |||
7 | A | 1625 | 1543 | -57 | A | 1600 | |||
8 | A | 1506 | 1430 | -3 | A | 1433 | |||
9 | A | 1489 | 1414 | -19 | A | 1433 | |||
10 | A | 1413 | 1341 | -44 | A | 1385 | |||
11 | A | 1351 | 1283 | -36 | A | 1319 | |||
12 | A | 1127 | 1070 | -64 | A | 1134 | |||
13 | A | 1059 | 1006 | -34 | A | 1040 | |||
14 | A | 986 | 936 | -29 | A | 965 | |||
15 | A | 862 | 819 | -39 | A | 858 | |||
16 | A | 653 | 620 | -5 | A | 625 | |||
17 | A | 553 | 525 | -23 | A | 548 | |||
18 | A | 518 | 492 | -14 | A | 507 | |||
19 | A | 422 | 401 | -26 | A | 427 | |||
20 | A | 214 | 204 | -55 | A | 259 | |||
21 | A | 59 | 56 | 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.