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 | 2403 | 2322 | -125 | -79 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2355 | 2276 | -135 | -87 | A1 | 2490 | 2363 | |
3 | A1 | 1111 | 1074 | 18 | 5 | A1 | 1093 | 1069 | |
4 | A1 | 1005 | 971 | 5 | -7 | A1 | 1000 | 978 | |
5 | A1 | 394 | 381 | -186 | -191 | A1 | 580 | 572 | |
6 | A2 | 181 | 175 | ||||||
7 | E | 2526 | 2441 | -22 | 15 | E | 2548 | 2426 | |
8 | E | 2403 | 2322 | -112 | -86 | E | 2515 | 2408 | |
9 | E | 1152 | 1113 | -16 | -31 | E | 1168 | 1144 | |
10 | E | 1123 | 1085 | -7 | -17 | E | 1130 | 1102 | |
11 | E | 859 | 830 | 4 | 4 | E | 855 | 826 | |
12 | E | 365 | 353 | -87 | -94 | 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.