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 | 2451 | 2361 | -77 | -40 | A1 | 2528 | 2401 | harmonic estimates |
2 | A1 | 2434 | 2344 | -56 | -19 | A1 | 2490 | 2363 | |
3 | A1 | 1129 | 1087 | 36 | 18 | A1 | 1093 | 1069 | |
4 | A1 | 1035 | 997 | 35 | 19 | A1 | 1000 | 978 | |
5 | A1 | 409 | 394 | -171 | -178 | A1 | 580 | 572 | |
6 | A2 | 187 | 180 | ||||||
7 | E | 2561 | 2466 | 13 | 40 | E | 2548 | 2426 | |
8 | E | 2464 | 2373 | -51 | -35 | E | 2515 | 2408 | |
9 | E | 1165 | 1122 | -3 | -22 | E | 1168 | 1144 | |
10 | E | 1140 | 1098 | 10 | -4 | E | 1130 | 1102 | |
11 | E | 876 | 844 | 21 | 18 | E | 855 | 826 | |
12 | E | 392 | 378 | -60 | -69 | 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.