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 | 3574 | 3407 | -143 | A | 3550 | |||
2 | A | 3437 | 3277 | -173 | A | 3450 | |||
3 | A | 3117 | 2972 | 5 | A | 2967 | |||
4 | A | 3055 | 2913 | 13 | A | 2900 | |||
5 | A | 2991 | 2852 | -8 | A | 2860 | |||
6 | A | 1716 | 1636 | -97 | A | 1733 | |||
7 | A | 1616 | 1541 | -59 | A | 1600 | |||
8 | A | 1509 | 1439 | 6 | A | 1433 | |||
9 | A | 1484 | 1415 | -18 | A | 1433 | |||
10 | A | 1373 | 1309 | -76 | A | 1385 | |||
11 | A | 1307 | 1247 | -72 | A | 1319 | |||
12 | A | 1104 | 1052 | -82 | A | 1134 | |||
13 | A | 1048 | 999 | -41 | A | 1040 | |||
14 | A | 967 | 922 | -43 | A | 965 | |||
15 | A | 797 | 760 | -98 | A | 858 | |||
16 | A | 662 | 632 | 7 | A | 625 | |||
17 | A | 529 | 504 | -44 | A | 548 | |||
18 | A | 521 | 497 | -10 | A | 507 | |||
19 | A | 453 | 432 | 5 | A | 427 | |||
20 | A | 402 | 383 | 125 | A | 259 | |||
21 | A | 67 | 64 | 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.