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 | 3517 | 3517 | 403 | A1 | 3114 | |||
2 | A1 | 3414 | 3414 | 366 | A1 | 3048 | |||
3 | A1 | 3366 | 3366 | ||||||
4 | A1 | 1637 | 1637 | 149 | A1 | 1488 | |||
5 | A1 | 1335 | 1335 | 89 | A1 | 1245 | |||
6 | A1 | 1078 | 1078 | 12 | A1 | 1066 | |||
7 | A1 | 430 | 430 | 3 | A1 | 427 | |||
8 | A2 | 719 | 719 | ||||||
9 | A2 | 595 | 595 | 46 | A2 | 549 | |||
10 | B1 | 1041 | 1041 | 73 | B1 | 968 | |||
11 | B1 | 721 | 721 | -80 | B1 | 802 | |||
12 | B1 | 536 | 536 | 18 | B1 | 518 | |||
13 | B2 | 3516 | 3516 | 411 | B2 | 3105 | |||
14 | B2 | 3360 | 3360 | 344 | B2 | 3016 | |||
15 | B2 | 1591 | 1591 | 128 | B2 | 1463 | |||
16 | B2 | 1492 | 1492 | 103 | B2 | 1389 | |||
17 | B2 | 1124 | 1124 | -58 | B2 | 1182 | |||
18 | B2 | 979 | 979 |
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.