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 | 2913 | 2913 | 385 | 512 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2876 | 2876 | 386 | 513 | A1 | 2490 | 2363 | |
3 | A1 | 1378 | 1378 | 285 | 309 | A1 | 1093 | 1069 | |
4 | A1 | 1207 | 1207 | 207 | 229 | A1 | 1000 | 978 | |
5 | A1 | 564 | 564 | -16 | -8 | A1 | 580 | 572 | |
6 | A2 | 174 | 174 | ||||||
7 | E | 3090 | 3090 | 542 | 664 | E | 2548 | 2426 | |
8 | E | 2933 | 2933 | 418 | 525 | E | 2515 | 2408 | |
9 | E | 1458 | 1458 | 290 | 314 | E | 1168 | 1144 | |
10 | E | 1338 | 1338 | 208 | 236 | E | 1130 | 1102 | |
11 | E | 1031 | 1031 | 176 | 205 | E | 855 | 826 | |
12 | E | 465 | 465 | 13 | 18 | 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.