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' | 3269 | 3224 | 64 | A' | 3160 | |||
2 | A' | 3244 | 3199 | 71 | A' | 3128 | |||
3 | A' | 3224 | 3179 | 93 | A' | 3086 | |||
4 | A' | 1536 | 1515 | -46 | A' | 1561 | |||
5 | A' | 1414 | 1394 | -39 | A' | 1433 | |||
6 | A' | 1343 | 1324 | -47 | A' | 1371 | |||
7 | A' | 1200 | 1184 | -35 | A' | 1218 | |||
8 | A' | 1119 | 1104 | -26 | A' | 1130 | |||
9 | A' | 1074 | 1059 | -37 | A' | 1096 | |||
10 | A' | 1013 | 999 | -25 | A' | 1024 | |||
11 | A' | 902 | 889 | -30 | A' | 920 | |||
12 | A' | 879 | 867 | -33 | A' | 900 | |||
13 | A' | 693 | 683 | -174 | A' | 857 | |||
14 | A" | 891 | 878 | -11 | A" | 890 | |||
15 | A" | 851 | 839 | -27 | A" | 866 | |||
16 | A" | 769 | 758 | -7 | A" | 765 | |||
17 | A" | 612 | 604 | -27 | A" | 631 | |||
18 | A" | 576 | 568 | -24 | A" | 592 |
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.