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 | 3162 | 3162 | ||||||
2 | A1 | 3072 | 3072 | 181 | A1 | 2891 | |||
3 | A1 | 1521 | 1521 | 100 | A1 | 1421 | |||
4 | A1 | 1384 | 1384 | 80 | A1 | 1304 | |||
5 | A1 | 1006 | 1006 | 60 | A1 | 946 | |||
6 | A1 | 658 | 658 | 8 | A1 | 650 | |||
7 | A1 | 296 | 296 | -3 | A1 | 299 | |||
8 | A2 | 3175 | 3175 | A2 | |||||
9 | A2 | 1496 | 1496 | 75 | A2 | 1421 | |||
10 | A2 | 812 | 812 | A2 | |||||
11 | A2 | 180 | 180 | A2 | |||||
12 | E | 3175 | 3175 | 209 | E | 2966 | |||
13 | E | 3162 | 3162 | 210 | E | 2952 | |||
14 | E | 3074 | 3074 | 183 | E | 2891 | |||
15 | E | 1513 | 1513 | 92 | E | 1421 | |||
16 | E | 1500 | 1500 | 79 | E | 1421 | |||
17 | E | 1358 | 1358 | 66 | E | 1292 | |||
18 | E | 986 | 986 | 40 | E | 946 | |||
19 | E | 865 | 865 | -66 | E | 931 | |||
20 | E | 717 | 717 | 13 | E | 704 | |||
21 | E | 253 | 253 | E | |||||
22 | E | 209 | 209 | -50 | 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.