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 | 3495 | 3093 | ||||||
2 | A1 | 3320 | 2938 | 47 | A1 | 2891 | |||
3 | A1 | 1701 | 1506 | 85 | A1 | 1421 | |||
4 | A1 | 1552 | 1373 | 69 | A1 | 1304 | |||
5 | A1 | 1104 | 977 | 31 | A1 | 946 | |||
6 | A1 | 763 | 675 | 25 | A1 | 650 | |||
7 | A1 | 336 | 298 | -1 | A1 | 299 | |||
8 | A2 | 3503 | 3101 | A2 | |||||
9 | A2 | 1691 | 1497 | 76 | A2 | 1421 | |||
10 | A2 | 943 | 834 | A2 | |||||
11 | A2 | 168 | 149 | A2 | |||||
12 | E | 3505 | 3102 | 136 | E | 2966 | |||
13 | E | 3495 | 3093 | 141 | E | 2952 | |||
14 | E | 3322 | 2940 | 49 | E | 2891 | |||
15 | E | 1698 | 1502 | 81 | E | 1421 | |||
16 | E | 1695 | 1500 | 79 | E | 1421 | |||
17 | E | 1527 | 1351 | 59 | E | 1292 | |||
18 | E | 1082 | 957 | 11 | E | 946 | |||
19 | E | 977 | 864 | -67 | E | 931 | |||
20 | E | 821 | 726 | 22 | E | 704 | |||
21 | E | 283 | 250 | E | |||||
22 | E | 190 | 168 | -91 | 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.