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' | 3262 | 3184 | 24 | A' | 3160 | |||
2 | A' | 3236 | 3159 | 31 | A' | 3128 | |||
3 | A' | 3222 | 3144 | 58 | A' | 3086 | |||
4 | A' | 1494 | 1458 | -103 | A' | 1561 | |||
5 | A' | 1384 | 1351 | -81 | A' | 1433 | |||
6 | A' | 1324 | 1292 | -79 | A' | 1371 | |||
7 | A' | 1162 | 1134 | -84 | A' | 1218 | |||
8 | A' | 1124 | 1097 | -33 | A' | 1130 | |||
9 | A' | 1063 | 1037 | -59 | A' | 1096 | |||
10 | A' | 1004 | 980 | -44 | A' | 1024 | |||
11 | A' | 907 | 885 | -35 | A' | 920 | |||
12 | A' | 864 | 844 | -57 | A' | 900 | |||
13 | A' | 794 | 775 | -82 | A' | 857 | |||
14 | A" | 781 | 762 | -128 | A" | 890 | |||
15 | A" | 720 | 702 | -164 | A" | 866 | |||
16 | A" | 688 | 671 | -94 | A" | 765 | |||
17 | A" | 580 | 566 | -65 | A" | 631 | |||
18 | A" | 560 | 547 | -45 | 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.