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 | 3627 | 3608 | 58 | A | 3550 | |||
2 | A | 3486 | 3468 | 18 | A | 3450 | |||
3 | A | 3056 | 3040 | 73 | A | 2967 | |||
4 | A | 3054 | 3038 | 138 | A | 2900 | |||
5 | A | 2980 | 2964 | 104 | A | 2860 | |||
6 | A | 1687 | 1679 | -54 | A | 1733 | |||
7 | A | 1577 | 1569 | -31 | A | 1600 | |||
8 | A | 1457 | 1449 | 16 | A | 1433 | |||
9 | A | 1441 | 1434 | 1 | A | 1433 | |||
10 | A | 1363 | 1356 | -29 | A | 1385 | |||
11 | A | 1292 | 1285 | -34 | A | 1319 | |||
12 | A | 1081 | 1075 | -59 | A | 1134 | |||
13 | A | 1023 | 1017 | -23 | A | 1040 | |||
14 | A | 952 | 947 | -18 | A | 965 | |||
15 | A | 808 | 803 | -55 | A | 858 | |||
16 | A | 647 | 643 | 18 | A | 625 | |||
17 | A | 523 | 521 | -27 | A | 548 | |||
18 | A | 507 | 504 | -2 | A | 507 | |||
19 | A | 419 | 417 | -10 | A | 427 | |||
20 | A | 185 | 184 | -75 | A | 259 | |||
21 | A | 45 | 44 | 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.