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 | 3648 | 3604 | 54 | A | 3550 | |||
2 | A | 3509 | 3467 | 17 | A | 3450 | |||
3 | A | 3067 | 3030 | 63 | A | 2967 | |||
4 | A | 3066 | 3029 | 129 | A | 2900 | |||
5 | A | 2986 | 2950 | 90 | A | 2860 | |||
6 | A | 1718 | 1697 | -36 | A | 1733 | |||
7 | A | 1560 | 1542 | -58 | A | 1600 | |||
8 | A | 1439 | 1422 | -11 | A | 1433 | |||
9 | A | 1419 | 1402 | -31 | A | 1433 | |||
10 | A | 1343 | 1327 | -58 | A | 1385 | |||
11 | A | 1303 | 1287 | -32 | A | 1319 | |||
12 | A | 1079 | 1066 | -68 | A | 1134 | |||
13 | A | 1011 | 999 | -41 | A | 1040 | |||
14 | A | 947 | 935 | -30 | A | 965 | |||
15 | A | 823 | 813 | -45 | A | 858 | |||
16 | A | 656 | 648 | 23 | A | 625 | |||
17 | A | 525 | 519 | -29 | A | 548 | |||
18 | A | 510 | 503 | -3 | A | 507 | |||
19 | A | 417 | 412 | -15 | A | 427 | |||
20 | A | 164 | 162 | -97 | A | 259 | |||
21 | A | 33 | 32 | 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.