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 | 3774 | 3587 | 37 | A | 3550 | |||
2 | A | 3639 | 3458 | 8 | A | 3450 | |||
3 | A | 3216 | 3056 | 89 | A | 2967 | |||
4 | A | 3173 | 3015 | 115 | A | 2900 | |||
5 | A | 3089 | 2935 | 75 | A | 2860 | |||
6 | A | 1819 | 1729 | -4 | A | 1733 | |||
7 | A | 1692 | 1608 | 8 | A | 1600 | |||
8 | A | 1525 | 1449 | 16 | A | 1433 | |||
9 | A | 1515 | 1439 | 6 | A | 1433 | |||
10 | A | 1439 | 1368 | -17 | A | 1385 | |||
11 | A | 1370 | 1302 | -17 | A | 1319 | |||
12 | A | 1166 | 1108 | -26 | A | 1134 | |||
13 | A | 1076 | 1022 | -18 | A | 1040 | |||
14 | A | 999 | 949 | -16 | A | 965 | |||
15 | A | 868 | 824 | -34 | A | 858 | |||
16 | A | 657 | 624 | -1 | A | 625 | |||
17 | A | 564 | 536 | -12 | A | 548 | |||
18 | A | 516 | 491 | -16 | A | 507 | |||
19 | A | 429 | 408 | -19 | A | 427 | |||
20 | A | 399 | 379 | 121 | A | 259 | |||
21 | A | 71 | 68 | 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.