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 | 2478 | 2382 | -50 | -19 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2363 | 2272 | -127 | -91 | A1 | 2490 | 2363 | |
3 | A1 | 1094 | 1051 | 1 | -18 | A1 | 1093 | 1069 | |
4 | A1 | 1002 | 963 | 2 | -15 | A1 | 1000 | 978 | |
5 | A1 | 413 | 397 | -167 | -175 | A1 | 580 | 572 | |
6 | A2 | 180 | 173 | ||||||
7 | E | 2575 | 2475 | 27 | 49 | E | 2548 | 2426 | |
8 | E | 2392 | 2299 | -123 | -109 | E | 2515 | 2408 | |
9 | E | 1146 | 1102 | -22 | -42 | E | 1168 | 1144 | |
10 | E | 1110 | 1066 | -20 | -36 | E | 1130 | 1102 | |
11 | E | 843 | 810 | -12 | -16 | E | 855 | 826 | |
12 | E | 372 | 357 | -80 | -90 | 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.