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' | 3424 | 3066 | 58 | A' | 3008 | |||
2 | A' | 3229 | 2892 | -49 | A' | 2941 | |||
3 | A' | 1727 | 1546 | -132 | A' | 1678 | |||
4 | A' | 1603 | 1436 | -32 | A' | 1468 | |||
5 | A' | 1494 | 1338 | -92 | A' | 1430 | |||
6 | A' | 1302 | 1166 | -121 | A' | 1287 | |||
7 | A' | 1173 | 1050 | -126 | A' | 1176 | |||
8 | A' | 1095 | 981 | -36 | A' | 1017 | |||
9 | A' | 848 | 760 | -94 | A' | 854 | |||
10 | A' | 578 | 518 | -139 | A' | 657 | |||
11 | A' | 484 | 433 | -145 | A' | 578 | |||
12 | A' | 305 | 273 | -67 | A' | 340 | |||
13 | A" | 3377 | 3024 | 16 | A" | 3008 | |||
14 | A" | 1561 | 1398 | -57 | A" | 1455 | |||
15 | A" | 1150 | 1030 | -106 | A" | 1136 | |||
16 | A" | 562 | 503 | -255 | A" | 758 | |||
17 | A" | 157 | 140 | A" | |||||
18 | A" | 66 | 59 | A" |
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.