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 | A1 | 2469 | 2469 | -59 | 68 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2457 | 2457 | -33 | 94 | A1 | 2490 | 2363 | |
3 | A1 | 1093 | 1093 | 0 | 24 | A1 | 1093 | 1069 | |
4 | A1 | 1012 | 1012 | 12 | 34 | A1 | 1000 | 978 | |
5 | A1 | 517 | 517 | -63 | -55 | A1 | 580 | 572 | |
6 | A2 | 232 | 232 | ||||||
7 | E | 2538 | 2538 | -10 | 112 | E | 2548 | 2426 | |
8 | E | 2480 | 2480 | -35 | 72 | E | 2515 | 2408 | |
9 | E | 1158 | 1158 | -10 | 14 | E | 1168 | 1144 | |
10 | E | 1130 | 1130 | -0 | 28 | E | 1130 | 1102 | |
11 | E | 832 | 832 | -23 | 6 | E | 855 | 826 | |
12 | E | 364 | 364 | -88 | -83 | E | 452 | 447 |
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.