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 | A' | 3582 | 3582 | 479 | A' | 3103 | |||
2 | A' | 3493 | 3493 | 465 | A' | 3028 | |||
3 | A' | 3427 | 3427 | 427 | A' | 3000 | |||
4 | A' | 3232 | 3232 | 432 | A' | 2800 | |||
5 | A' | 1810 | 1810 | 86 | A' | 1724 | |||
6 | A' | 1768 | 1768 | 143 | A' | 1625 | |||
7 | A' | 1566 | 1566 | 146 | A' | 1420 | |||
8 | A' | 1469 | 1469 | 109 | A' | 1360 | |||
9 | A' | 1394 | 1394 | 119 | A' | 1275 | |||
10 | A' | 1206 | 1206 | 48 | A' | 1158 | |||
11 | A' | 963 | 963 | 51 | A' | 912 | |||
12 | A' | 561 | 561 | -3 | A' | 564 | |||
13 | A' | 316 | 316 | -11 | A' | 327 | |||
14 | A" | 1120 | 1120 | 127 | A" | 993 | |||
15 | A" | 1015 | 1015 | 35 | A" | 980 | |||
16 | A" | 979 | 979 | 20 | A" | 959 | |||
17 | A" | 616 | 616 | 23 | A" | 593 | |||
18 | A" | 153 | 153 | -4 | A" | 157 |
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.