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' | 3225 | 3072 | 37 | A' | 3035 | |||
2 | A' | 3222 | 3069 | 38 | A' | 3031 | |||
3 | A' | 3102 | 2954 | -12 | A' | 2966 | |||
4 | A' | 3097 | 2950 | -14 | A' | 2964 | |||
5 | A' | 1809 | 1723 | -48 | A' | 1771 | |||
6 | A' | 1521 | 1449 | -11 | A' | 1460 | |||
7 | A' | 1490 | 1419 | -21 | A' | 1440 | |||
8 | A' | 1484 | 1413 | -17 | A' | 1430 | |||
9 | A' | 1405 | 1338 | -37 | A' | 1375 | |||
10 | A' | 1291 | 1230 | -18 | A' | 1248 | |||
11 | A' | 1219 | 1161 | 2 | A' | 1159 | |||
12 | A' | 1096 | 1044 | -16 | A' | 1060 | |||
13 | A' | 999 | 952 | -28 | A' | 980 | |||
14 | A' | 869 | 828 | -16 | A' | 844 | |||
15 | A' | 651 | 620 | -19 | A' | 639 | |||
16 | A' | 426 | 406 | -23 | A' | 429 | |||
17 | A' | 292 | 278 | -25 | A' | 303 | |||
18 | A" | 3188 | 3037 | 32 | A" | 3005 | |||
19 | A" | 3186 | 3035 | 41 | A" | 2994 | |||
20 | A" | 1506 | 1435 | -25 | A" | 1460 | |||
21 | A" | 1496 | 1425 | -5 | A" | 1430 | |||
22 | A" | 1192 | 1136 | -51 | A" | 1187 | |||
23 | A" | 1073 | 1022 | -14 | A" | 1036 | |||
24 | A" | 611 | 582 | -25 | A" | 607 | |||
25 | A" | 183 | 174 | -13 | A" | 187 | |||
26 | A" | 155 | 148 | 12 | A" | 136 | |||
27 | A" | 44 | 42 | -68 | A" | 110 |
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.