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 | 3751 | 3605 | 55 | A | 3550 | |||
2 | A | 3609 | 3468 | 18 | A | 3450 | |||
3 | A | 3151 | 3029 | 62 | A | 2967 | |||
4 | A | 3148 | 3026 | 126 | A | 2900 | |||
5 | A | 3070 | 2950 | 90 | A | 2860 | |||
6 | A | 1750 | 1682 | -51 | A | 1733 | |||
7 | A | 1629 | 1565 | -35 | A | 1600 | |||
8 | A | 1505 | 1446 | 13 | A | 1433 | |||
9 | A | 1488 | 1430 | -3 | A | 1433 | |||
10 | A | 1412 | 1357 | -28 | A | 1385 | |||
11 | A | 1350 | 1298 | -21 | A | 1319 | |||
12 | A | 1122 | 1079 | -55 | A | 1134 | |||
13 | A | 1064 | 1023 | -17 | A | 1040 | |||
14 | A | 992 | 953 | -12 | A | 965 | |||
15 | A | 850 | 817 | -41 | A | 858 | |||
16 | A | 670 | 644 | 19 | A | 625 | |||
17 | A | 545 | 523 | -25 | A | 548 | |||
18 | A | 528 | 508 | 1 | A | 507 | |||
19 | A | 432 | 415 | -12 | A | 427 | |||
20 | A | 163 | 156 | -103 | A | 259 | |||
21 | A | 18 | 18 | 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.