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 | A1 | 3147 | 3016 | ||||||
2 | A1 | 3047 | 2920 | 29 | A1 | 2891 | |||
3 | A1 | 1459 | 1398 | -23 | A1 | 1421 | |||
4 | A1 | 1314 | 1259 | -45 | A1 | 1304 | |||
5 | A1 | 964 | 924 | -22 | A1 | 946 | |||
6 | A1 | 656 | 629 | -21 | A1 | 650 | |||
7 | A1 | 294 | 282 | -17 | A1 | 299 | |||
8 | A2 | 3161 | 3029 | A2 | |||||
9 | A2 | 1432 | 1372 | -49 | A2 | 1421 | |||
10 | A2 | 778 | 745 | A2 | |||||
11 | A2 | 177 | 170 | A2 | |||||
12 | E | 3161 | 3029 | 63 | E | 2966 | |||
13 | E | 3148 | 3017 | 65 | E | 2952 | |||
14 | E | 3049 | 2922 | 31 | E | 2891 | |||
15 | E | 1449 | 1388 | -33 | E | 1421 | |||
16 | E | 1437 | 1377 | -44 | E | 1421 | |||
17 | E | 1287 | 1233 | -59 | E | 1292 | |||
18 | E | 948 | 908 | -38 | E | 946 | |||
19 | E | 827 | 793 | -138 | E | 931 | |||
20 | E | 714 | 684 | -20 | E | 704 | |||
21 | E | 250 | 239 | E | |||||
22 | E | 206 | 197 | -62 | E | 259 |
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.