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' | 3132 | 3000 | -1 | A' | 3001 | |||
2 | A' | 3114 | 2983 | 48 | A' | 2935 | |||
3 | A' | 1941 | 1859 | -23 | A' | 1882 | |||
4 | A' | 1510 | 1446 | -29 | A' | 1475 | |||
5 | A' | 1439 | 1378 | -49 | A' | 1427 | |||
6 | A' | 1344 | 1287 | -32 | A' | 1319 | |||
7 | A' | 1215 | 1163 | -36 | A' | 1199 | |||
8 | A' | 1132 | 1084 | -9 | A' | 1093 | |||
9 | A' | 1041 | 998 | -7 | A' | 1005 | |||
10 | A' | 980 | 938 | 14 | A' | 924 | |||
11 | A' | 916 | 877 | -14 | A' | 891 | |||
12 | A' | 759 | 727 | -19 | A' | 746 | |||
13 | A' | 499 | 478 | -35 | A' | 513 | |||
14 | A" | 3201 | 3066 | 38 | A" | 3028 | |||
15 | A" | 3181 | 3047 | 47 | A" | 3000 | |||
16 | A" | 1194 | 1144 | -40 | A" | 1184 | |||
17 | A" | 1154 | 1106 | -33 | A" | 1139 | |||
18 | A" | 1051 | 1007 | -39 | A" | 1046 | |||
19 | A" | 794 | 760 | -30 | A" | 790 | |||
20 | A" | 516 | 494 | 4 | A" | 490 | |||
21 | A" | 183 | 175 | 62 | 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.