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 | 2606 | 2373 | 78 | -28 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2515 | 2290 | 25 | -73 | A1 | 2490 | 2363 | |
3 | A1 | 1203 | 1095 | 110 | 26 | A1 | 1093 | 1069 | |
4 | A1 | 1108 | 1009 | 108 | 31 | A1 | 1000 | 978 | |
5 | A1 | 448 | 408 | -132 | -164 | A1 | 580 | 572 | |
6 | A2 | 224 | 204 | ||||||
7 | E | 2615 | 2380 | 67 | -46 | E | 2548 | 2426 | |
8 | E | 2569 | 2339 | 54 | -69 | E | 2515 | 2408 | |
9 | E | 1253 | 1141 | 85 | -3 | E | 1168 | 1144 | |
10 | E | 1226 | 1116 | 96 | 14 | E | 1130 | 1102 | |
11 | E | 906 | 824 | 51 | -2 | E | 855 | 826 | |
12 | E | 408 | 371 | -44 | -76 | 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.