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' | 3034 | 3015 | 14 | A' | 3001 | |||
2 | A' | 3019 | 3001 | 66 | A' | 2935 | |||
3 | A' | 1847 | 1835 | -47 | A' | 1882 | |||
4 | A' | 1453 | 1445 | -30 | A' | 1475 | |||
5 | A' | 1389 | 1381 | -46 | A' | 1427 | |||
6 | A' | 1273 | 1265 | -54 | A' | 1319 | |||
7 | A' | 1160 | 1153 | -46 | A' | 1199 | |||
8 | A' | 1058 | 1051 | -42 | A' | 1093 | |||
9 | A' | 999 | 993 | -12 | A' | 1005 | |||
10 | A' | 890 | 885 | -39 | A' | 924 | |||
11 | A' | 871 | 866 | -25 | A' | 891 | |||
12 | A' | 720 | 716 | -30 | A' | 746 | |||
13 | A' | 472 | 469 | -44 | A' | 513 | |||
14 | A" | 3101 | 3082 | 54 | A" | 3028 | |||
15 | A" | 3083 | 3065 | 65 | A" | 3000 | |||
16 | A" | 1152 | 1145 | -39 | A" | 1184 | |||
17 | A" | 1102 | 1095 | -44 | A" | 1139 | |||
18 | A" | 1009 | 1003 | -43 | A" | 1046 | |||
19 | A" | 770 | 765 | -25 | A" | 790 | |||
20 | A" | 494 | 491 | 1 | A" | 490 | |||
21 | A" | 183 | 182 | 69 | A" | 113 |
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.