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 | 3762 | 3616 | 66 | A | 3550 | |||
2 | A | 3607 | 3467 | 17 | A | 3450 | |||
3 | A | 3161 | 3039 | 72 | A | 2967 | |||
4 | A | 3158 | 3036 | 136 | A | 2900 | |||
5 | A | 3063 | 2944 | 84 | A | 2860 | |||
6 | A | 1692 | 1627 | -106 | A | 1733 | |||
7 | A | 1649 | 1586 | -14 | A | 1600 | |||
8 | A | 1515 | 1456 | 23 | A | 1433 | |||
9 | A | 1496 | 1438 | 5 | A | 1433 | |||
10 | A | 1436 | 1381 | -4 | A | 1385 | |||
11 | A | 1374 | 1320 | 1 | A | 1319 | |||
12 | A | 1122 | 1079 | -55 | A | 1134 | |||
13 | A | 1083 | 1041 | 1 | A | 1040 | |||
14 | A | 1006 | 967 | 2 | A | 965 | |||
15 | A | 848 | 815 | -43 | A | 858 | |||
16 | A | 685 | 658 | 33 | A | 625 | |||
17 | A | 556 | 535 | -13 | A | 548 | |||
18 | A | 528 | 508 | 1 | A | 507 | |||
19 | A | 503 | 483 | 56 | A | 427 | |||
20 | A | 432 | 416 | 157 | A | 259 | |||
21 | A | 40 | 38 | 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.