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' | 197 | 189 | -2771 | A' | 2960 | |||
2 | A' | 249 | 240 | -2720 | A' | 2960 | |||
3 | A' | 652 | 627 | -819 | A' | 1446 | |||
4 | A' | 760 | 732 | -712 | A' | 1444 | |||
5 | A' | 1082 | 1041 | -243 | A' | 1284 | |||
6 | A' | 1261 | 1213 | 10 | A' | 1203 | |||
7 | A' | 1366 | 1315 | 263 | A' | 1052 | |||
8 | A' | 1498 | 1442 | 716 | A' | 726 | |||
9 | A' | 1503 | 1447 | 817 | A' | 630 | |||
10 | A' | 3125 | 3008 | 2757 | A' | 251 | |||
11 | A' | 3135 | 3018 | 2816 | A' | 202 | |||
12 | A" | 116 | 112 | -2898 | A" | 3010 | |||
13 | A" | 781 | 752 | -2258 | A" | 3010 | |||
14 | A" | 994 | 957 | -302 | A" | 1259 | |||
15 | A" | 1149 | 1106 | -5 | A" | 1111 | |||
16 | A" | 1309 | 1260 | 299 | A" | 961 | |||
17 | A" | 3187 | 3068 | 2305 | A" | 763 | |||
18 | A" | 3212 | 3092 | 2969 | A" | 123 |
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.