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 | 2406 | 2406 | -122 | 5 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2383 | 2383 | -107 | 20 | A1 | 2490 | 2363 | |
3 | A1 | 1046 | 1046 | -47 | -23 | A1 | 1093 | 1069 | |
4 | A1 | 979 | 979 | -21 | 1 | A1 | 1000 | 978 | |
5 | A1 | 564 | 564 | -16 | -8 | A1 | 580 | 572 | |
6 | A2 | 243 | 243 | ||||||
7 | E | 2486 | 2486 | -62 | 60 | E | 2548 | 2426 | |
8 | E | 2394 | 2394 | -121 | -14 | E | 2515 | 2408 | |
9 | E | 1103 | 1103 | -65 | -41 | E | 1168 | 1144 | |
10 | E | 1083 | 1083 | -47 | -19 | E | 1130 | 1102 | |
11 | E | 801 | 801 | -54 | -25 | E | 855 | 826 | |
12 | E | 368 | 368 | -84 | -79 | 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.