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 | 2606 | 2340 | 78 | -61 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2523 | 2265 | 33 | -98 | A1 | 2490 | 2363 | |
3 | A1 | 1184 | 1063 | 91 | -6 | A1 | 1093 | 1069 | |
4 | A1 | 1088 | 977 | 88 | -1 | A1 | 1000 | 978 | |
5 | A1 | 382 | 343 | -198 | -229 | A1 | 580 | 572 | |
6 | A2 | 188 | 169 | ||||||
7 | E | 2630 | 2362 | 82 | -64 | E | 2548 | 2426 | |
8 | E | 2606 | 2341 | 91 | -67 | E | 2515 | 2408 | |
9 | E | 1234 | 1108 | 66 | -36 | E | 1168 | 1144 | |
10 | E | 1220 | 1095 | 90 | -7 | E | 1130 | 1102 | |
11 | E | 888 | 798 | 33 | -28 | E | 855 | 826 | |
12 | E | 377 | 339 | -75 | -108 | 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.