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' | 3401 | 3362 | 117 | A' | 3245 | |||
2 | A' | 3130 | 3094 | 74 | A' | 3020 | |||
3 | A' | 3003 | 2969 | 29 | A' | 2940 | |||
4 | A' | 1474 | 1457 | -119 | A' | 1576 | |||
5 | A' | 1339 | 1324 | -95 | A' | 1419 | |||
6 | A' | 1232 | 1218 | -115 | A' | 1333 | |||
7 | A' | 1083 | 1070 | -75 | A' | 1145 | |||
8 | A' | 916 | 906 | -83 | A' | 989 | |||
9 | A' | 842 | 832 | -49 | A' | 881 | |||
10 | A' | 702 | 694 | -84 | A' | 778 | |||
11 | A' | 659 | 652 | -37 | A' | 689 | |||
12 | A' | 457 | 452 | -81 | A' | 533 | |||
13 | A' | 424 | 420 | -73 | A' | 493 | |||
14 | A' | 268 | 265 | -53 | A' | 318 | |||
15 | A" | 3517 | 3478 | 158 | A" | 3320 | |||
16 | A" | 3135 | 3100 | 80 | A" | 3020 | |||
17 | A" | 1342 | 1327 | ||||||
18 | A" | 1281 | 1267 | -48 | A" | 1315 | |||
19 | A" | 1028 | 1017 | -149 | A" | 1166 | |||
20 | A" | 896 | 886 | -74 | A" | 960 | |||
21 | A" | 353 | 349 | -80 | A" | 429 | |||
22 | A" | 306 | 302 | ||||||
23 | A" | 200 | 198 | ||||||
24 | A" | 176 | 174 |
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.