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 | 2421 | 2396 | -107 | -5 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2391 | 2367 | -99 | 4 | A1 | 2490 | 2363 | |
3 | A1 | 1026 | 1016 | -67 | -53 | A1 | 1093 | 1069 | |
4 | A1 | 962 | 952 | -38 | -26 | A1 | 1000 | 978 | |
5 | A1 | 621 | 615 | 41 | 43 | A1 | 580 | 572 | |
6 | A2 | 255 | 252 | ||||||
7 | E | 2515 | 2490 | -33 | 64 | E | 2548 | 2426 | |
8 | E | 2402 | 2378 | -113 | -30 | E | 2515 | 2408 | |
9 | E | 1083 | 1072 | -85 | -72 | E | 1168 | 1144 | |
10 | E | 1068 | 1057 | -62 | -45 | E | 1130 | 1102 | |
11 | E | 790 | 782 | -65 | -44 | E | 855 | 826 | |
12 | E | 365 | 361 | -87 | -86 | 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.