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 | 3993 | 3604 | 54 | A | 3550 | |||
2 | A | 3851 | 3476 | 26 | A | 3450 | |||
3 | A | 3321 | 2998 | 31 | A | 2967 | |||
4 | A | 3258 | 2940 | 40 | A | 2900 | |||
5 | A | 3195 | 2884 | 24 | A | 2860 | |||
6 | A | 1984 | 1791 | 58 | A | 1733 | |||
7 | A | 1779 | 1606 | 6 | A | 1600 | |||
8 | A | 1612 | 1455 | 22 | A | 1433 | |||
9 | A | 1600 | 1444 | 11 | A | 1433 | |||
10 | A | 1550 | 1399 | 14 | A | 1385 | |||
11 | A | 1455 | 1313 | -6 | A | 1319 | |||
12 | A | 1229 | 1109 | -25 | A | 1134 | |||
13 | A | 1161 | 1048 | 8 | A | 1040 | |||
14 | A | 1071 | 966 | 1 | A | 965 | |||
15 | A | 911 | 823 | -35 | A | 858 | |||
16 | A | 694 | 626 | 1 | A | 625 | |||
17 | A | 599 | 541 | -7 | A | 548 | |||
18 | A | 559 | 505 | -2 | A | 507 | |||
19 | A | 448 | 404 | -23 | A | 427 | |||
20 | A | 127 | 115 | -144 | A | 259 | |||
21 | A | 19 | 17 | 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.