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' | 3469 | 3469 | 224 | A' | 3245 | |||
2 | A' | 3259 | 3259 | 239 | A' | 3020 | |||
3 | A' | 3126 | 3126 | 186 | A' | 2940 | |||
4 | A' | 1614 | 1614 | 38 | A' | 1576 | |||
5 | A' | 1502 | 1502 | 83 | A' | 1419 | |||
6 | A' | 1397 | 1397 | 64 | A' | 1333 | |||
7 | A' | 1045 | 1045 | -100 | A' | 1145 | |||
8 | A' | 882 | 882 | -107 | A' | 989 | |||
9 | A' | 835 | 835 | -46 | A' | 881 | |||
10 | A' | 633 | 633 | -145 | A' | 778 | |||
11 | A' | 534 | 534 | -155 | A' | 689 | |||
12 | A' | 363 | 363 | -170 | A' | 533 | |||
13 | A' | 324 | 324 | -169 | A' | 493 | |||
14 | A' | 226 | 226 | -92 | A' | 318 | |||
15 | A" | 3623 | 3623 | 303 | A" | 3320 | |||
16 | A" | 3264 | 3264 | 244 | A" | 3020 | |||
17 | A" | 1506 | 1506 | ||||||
18 | A" | 1141 | 1141 | -174 | A" | 1315 | |||
19 | A" | 1025 | 1025 | -141 | A" | 1166 | |||
20 | A" | 927 | 927 | -33 | A" | 960 | |||
21 | A" | 294 | 294 | -135 | A" | 429 | |||
22 | A" | 239 | 239 | ||||||
23 | A" | 161 | 161 | ||||||
24 | A" | 154 | 154 |
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.