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' | 3542 | 3542 | 439 | A' | 3103 | |||
2 | A' | 3455 | 3455 | 427 | A' | 3028 | |||
3 | A' | 3390 | 3390 | 390 | A' | 3000 | |||
4 | A' | 3164 | 3164 | 364 | A' | 2800 | |||
5 | A' | 1800 | 1800 | 76 | A' | 1724 | |||
6 | A' | 1779 | 1779 | 154 | A' | 1625 | |||
7 | A' | 1555 | 1555 | 135 | A' | 1420 | |||
8 | A' | 1454 | 1454 | 94 | A' | 1360 | |||
9 | A' | 1383 | 1383 | 108 | A' | 1275 | |||
10 | A' | 1193 | 1193 | 35 | A' | 1158 | |||
11 | A' | 952 | 952 | 40 | A' | 912 | |||
12 | A' | 556 | 556 | -8 | A' | 564 | |||
13 | A' | 308 | 308 | -19 | A' | 327 | |||
14 | A" | 1109 | 1109 | 116 | A" | 993 | |||
15 | A" | 1002 | 1002 | 22 | A" | 980 | |||
16 | A" | 971 | 971 | 12 | A" | 959 | |||
17 | A" | 607 | 607 | 14 | A" | 593 | |||
18 | A" | 159 | 159 | 2 | 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.