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' | 3019 | 3003 | 2 | A' | 3001 | |||
2 | A' | 3015 | 2999 | 64 | A' | 2935 | |||
3 | A' | 1827 | 1817 | -65 | A' | 1882 | |||
4 | A' | 1483 | 1475 | 0 | A' | 1475 | |||
5 | A' | 1425 | 1418 | -9 | A' | 1427 | |||
6 | A' | 1289 | 1282 | -37 | A' | 1319 | |||
7 | A' | 1186 | 1179 | -20 | A' | 1199 | |||
8 | A' | 1043 | 1037 | -56 | A' | 1093 | |||
9 | A' | 974 | 969 | -36 | A' | 1005 | |||
10 | A' | 869 | 865 | -59 | A' | 924 | |||
11 | A' | 839 | 834 | -57 | A' | 891 | |||
12 | A' | 714 | 710 | -36 | A' | 746 | |||
13 | A' | 463 | 461 | -52 | A' | 513 | |||
14 | A" | 3083 | 3066 | 38 | A" | 3028 | |||
15 | A" | 3067 | 3051 | 51 | A" | 3000 | |||
16 | A" | 1165 | 1159 | -25 | A" | 1184 | |||
17 | A" | 1109 | 1103 | -36 | A" | 1139 | |||
18 | A" | 1027 | 1021 | -25 | A" | 1046 | |||
19 | A" | 783 | 779 | -11 | A" | 790 | |||
20 | A" | 497 | 494 | 4 | A" | 490 | |||
21 | A" | 181 | 180 | 67 | 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.