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' | 3118 | 2990 | -11 | A' | 3001 | |||
2 | A' | 3111 | 2983 | 48 | A' | 2935 | |||
3 | A' | 1895 | 1818 | -64 | A' | 1882 | |||
4 | A' | 1540 | 1477 | 2 | A' | 1475 | |||
5 | A' | 1475 | 1414 | -13 | A' | 1427 | |||
6 | A' | 1351 | 1296 | -23 | A' | 1319 | |||
7 | A' | 1235 | 1184 | -15 | A' | 1199 | |||
8 | A' | 1108 | 1063 | -30 | A' | 1093 | |||
9 | A' | 1023 | 981 | -24 | A' | 1005 | |||
10 | A' | 938 | 899 | -25 | A' | 924 | |||
11 | A' | 898 | 861 | -30 | A' | 891 | |||
12 | A' | 750 | 720 | -26 | A' | 746 | |||
13 | A' | 494 | 473 | -40 | A' | 513 | |||
14 | A" | 3180 | 3050 | 22 | A" | 3028 | |||
15 | A" | 3165 | 3035 | 35 | A" | 3000 | |||
16 | A" | 1221 | 1171 | -13 | A" | 1184 | |||
17 | A" | 1168 | 1120 | -19 | A" | 1139 | |||
18 | A" | 1073 | 1029 | -17 | A" | 1046 | |||
19 | A" | 807 | 774 | -16 | A" | 790 | |||
20 | A" | 522 | 500 | 10 | A" | 490 | |||
21 | A" | 183 | 176 | 63 | 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.