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 | 2483 | 2378 | -45 | -23 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2384 | 2283 | -106 | -80 | A1 | 2490 | 2363 | |
3 | A1 | 1112 | 1065 | 19 | -4 | A1 | 1093 | 1069 | |
4 | A1 | 999 | 957 | -1 | -21 | A1 | 1000 | 978 | |
5 | A1 | 472 | 452 | -108 | -120 | A1 | 580 | 572 | |
6 | A2 | 215 | 206 | ||||||
7 | E | 2574 | 2466 | 26 | 40 | E | 2548 | 2426 | |
8 | E | 2413 | 2311 | -102 | -97 | E | 2515 | 2408 | |
9 | E | 1164 | 1114 | -4 | -30 | E | 1168 | 1144 | |
10 | E | 1123 | 1076 | -7 | -26 | E | 1130 | 1102 | |
11 | E | 863 | 826 | 8 | 0 | E | 855 | 826 | |
12 | E | 397 | 380 | -55 | -67 | 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.