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 | 3592 | 3592 | 478 | A1 | 3114 | |||
2 | A1 | 3488 | 3488 | 440 | A1 | 3048 | |||
3 | A1 | 3440 | 3440 | ||||||
4 | A1 | 1671 | 1671 | 183 | A1 | 1488 | |||
5 | A1 | 1363 | 1363 | 118 | A1 | 1245 | |||
6 | A1 | 1102 | 1102 | 36 | A1 | 1066 | |||
7 | A1 | 440 | 440 | 13 | A1 | 427 | |||
8 | A2 | 751 | 751 | ||||||
9 | A2 | 620 | 620 | 71 | A2 | 549 | |||
10 | B1 | 1081 | 1081 | 113 | B1 | 968 | |||
11 | B1 | 755 | 755 | -47 | B1 | 802 | |||
12 | B1 | 557 | 557 | 39 | B1 | 518 | |||
13 | B2 | 3591 | 3591 | 486 | B2 | 3105 | |||
14 | B2 | 3430 | 3430 | 414 | B2 | 3016 | |||
15 | B2 | 1624 | 1624 | 161 | B2 | 1463 | |||
16 | B2 | 1525 | 1525 | 136 | B2 | 1389 | |||
17 | B2 | 1164 | 1164 | -18 | B2 | 1182 | |||
18 | B2 | 1000 | 1000 |
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.