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 | 3089 | 2982 | ||||||
2 | A1 | 3011 | 2906 | 15 | A1 | 2891 | |||
3 | A1 | 1492 | 1440 | 19 | A1 | 1421 | |||
4 | A1 | 1338 | 1291 | -13 | A1 | 1304 | |||
5 | A1 | 970 | 936 | -10 | A1 | 946 | |||
6 | A1 | 643 | 620 | -30 | A1 | 650 | |||
7 | A1 | 283 | 274 | -25 | A1 | 299 | |||
8 | A2 | 3103 | 2995 | A2 | |||||
9 | A2 | 1467 | 1416 | -5 | A2 | 1421 | |||
10 | A2 | 783 | 756 | A2 | |||||
11 | A2 | 183 | 177 | A2 | |||||
12 | E | 3103 | 2995 | 29 | E | 2966 | |||
13 | E | 3090 | 2982 | 30 | E | 2952 | |||
14 | E | 3013 | 2908 | 17 | E | 2891 | |||
15 | E | 1482 | 1431 | 10 | E | 1421 | |||
16 | E | 1472 | 1421 | -0 | E | 1421 | |||
17 | E | 1312 | 1267 | -25 | E | 1292 | |||
18 | E | 958 | 925 | -21 | E | 946 | |||
19 | E | 832 | 803 | -128 | E | 931 | |||
20 | E | 699 | 675 | -29 | E | 704 | |||
21 | E | 243 | 235 | E | |||||
22 | E | 203 | 196 | -63 | 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.