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 | 2476 | 2476 | -52 | 75 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2418 | 2418 | -72 | 55 | A1 | 2490 | 2363 | |
3 | A1 | 1128 | 1128 | 35 | 59 | A1 | 1093 | 1069 | |
4 | A1 | 1001 | 1001 | 1 | 23 | A1 | 1000 | 978 | |
5 | A1 | 466 | 466 | -114 | -106 | A1 | 580 | 572 | |
6 | A2 | 188 | 188 | ||||||
7 | E | 2568 | 2568 | 20 | 142 | E | 2548 | 2426 | |
8 | E | 2441 | 2441 | -74 | 33 | E | 2515 | 2408 | |
9 | E | 1179 | 1179 | 11 | 35 | E | 1168 | 1144 | |
10 | E | 1135 | 1135 | 5 | 33 | E | 1130 | 1102 | |
11 | E | 871 | 871 | 16 | 45 | E | 855 | 826 | |
12 | E | 380 | 380 | -72 | -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.