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' | 3114 | 2994 | -8 | A' | 3002 | |||
2 | A' | 1462 | 1405 | 13 | A' | 1392 | |||
3 | A' | 1335 | 1284 | -26 | A' | 1310 | |||
4 | A' | 1224 | 1177 | -22 | A' | 1199 | |||
5 | A' | 1164 | 1120 | -22 | A' | 1142 | |||
6 | A' | 879 | 845 | -23 | A' | 868 | |||
7 | A' | 728 | 700 | -27 | A' | 727 | |||
8 | A' | 582 | 559 | -19 | A' | 578 | |||
9 | A' | 523 | 503 | -20 | A' | 523 | |||
10 | A' | 361 | 347 | -17 | A' | 364 | |||
11 | A' | 236 | 227 | -23 | A' | 250 | |||
12 | A" | 1372 | 1319 | -39 | A" | 1358 | |||
13 | A" | 1264 | 1215 | -10 | A" | 1225 | |||
14 | A" | 1185 | 1139 | -7 | A" | 1146 | |||
15 | A" | 586 | 563 | -29 | A" | 592 | |||
16 | A" | 414 | 398 | -22 | A" | 420 | |||
17 | A" | 200 | 193 | -15 | A" | 208 | |||
18 | A" | 58 | 56 | -19 | A" | 75 |
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.