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 | 2520 | 2372 | -8 | -29 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2373 | 2234 | -117 | -129 | A1 | 2490 | 2363 | |
3 | A1 | 1149 | 1082 | 56 | 13 | A1 | 1093 | 1069 | |
4 | A1 | 1013 | 953 | 13 | -25 | A1 | 1000 | 978 | |
5 | A1 | 356 | 335 | -224 | -237 | A1 | 580 | 572 | |
6 | A2 | 194 | 183 | ||||||
7 | E | 2614 | 2460 | 66 | 34 | E | 2548 | 2426 | |
8 | E | 2376 | 2236 | -139 | -172 | E | 2515 | 2408 | |
9 | E | 1196 | 1126 | 28 | -18 | E | 1168 | 1144 | |
10 | E | 1147 | 1079 | 17 | -23 | E | 1130 | 1102 | |
11 | E | 887 | 835 | 32 | 9 | E | 855 | 826 | |
12 | E | 377 | 355 | -75 | -92 | 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.