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 | 3160 | 3160 | ||||||
2 | A1 | 3064 | 3064 | 173 | A1 | 2891 | |||
3 | A1 | 1545 | 1545 | 124 | A1 | 1421 | |||
4 | A1 | 1408 | 1408 | 104 | A1 | 1304 | |||
5 | A1 | 1025 | 1025 | 79 | A1 | 946 | |||
6 | A1 | 613 | 613 | -37 | A1 | 650 | |||
7 | A1 | 279 | 279 | -20 | A1 | 299 | |||
8 | A2 | 3175 | 3175 | A2 | |||||
9 | A2 | 1521 | 1521 | 100 | A2 | 1421 | |||
10 | A2 | 857 | 857 | A2 | |||||
11 | A2 | 161 | 161 | A2 | |||||
12 | E | 3176 | 3176 | 210 | E | 2966 | |||
13 | E | 3160 | 3160 | 208 | E | 2952 | |||
14 | E | 3066 | 3066 | 175 | E | 2891 | |||
15 | E | 1536 | 1536 | 115 | E | 1421 | |||
16 | E | 1528 | 1528 | 107 | E | 1421 | |||
17 | E | 1381 | 1381 | 89 | E | 1292 | |||
18 | E | 1012 | 1012 | 66 | E | 946 | |||
19 | E | 896 | 896 | -35 | E | 931 | |||
20 | E | 678 | 678 | -26 | E | 704 | |||
21 | E | 240 | 240 | E | |||||
22 | E | 187 | 187 | -72 | 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.