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 | 3398 | 3398 | 393 | A | 3005 | |||
2 | A | 3290 | 3290 | 304 | A | 2986 | |||
3 | A | 3230 | 3230 | 252 | A | 2978 | |||
4 | A | 1666 | 1666 | 201 | A | 1465 | |||
5 | A | 1529 | 1529 | 96 | A | 1433 | |||
6 | A | 1497 | 1497 | 124 | A | 1373 | |||
7 | A | 1407 | 1407 | 88 | A | 1319 | |||
8 | A | 1322 | 1322 | 72 | A | 1250 | |||
9 | A | 1247 | 1247 | 92 | A | 1155 | |||
10 | A | 1231 | 1231 | 106 | A | 1125 | |||
11 | A | 1192 | 1192 | 92 | A | 1100 | |||
12 | A | 1102 | 1102 | 26 | A | 1076 | |||
13 | A | 936 | 936 | 31 | A | 905 | |||
14 | A | 561 | 561 | -16 | A | 577 | |||
15 | A | 431 | 431 | -45 | A | 476 | |||
16 | A | 396 | 396 | -30 | A | 426 | |||
17 | A | 238 | 238 | -9 | A | 247 | |||
18 | A | 50 | 50 | -67 | A | 117 |
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.