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 | 3136 | 3003 | ||||||
2 | A1 | 3042 | 2913 | 22 | A1 | 2891 | |||
3 | A1 | 1471 | 1409 | -12 | A1 | 1421 | |||
4 | A1 | 1326 | 1270 | -34 | A1 | 1304 | |||
5 | A1 | 970 | 929 | -17 | A1 | 946 | |||
6 | A1 | 650 | 622 | -28 | A1 | 650 | |||
7 | A1 | 293 | 281 | -18 | A1 | 299 | |||
8 | A2 | 3149 | 3016 | A2 | |||||
9 | A2 | 1447 | 1385 | -36 | A2 | 1421 | |||
10 | A2 | 786 | 752 | A2 | |||||
11 | A2 | 177 | 170 | A2 | |||||
12 | E | 3150 | 3016 | 50 | E | 2966 | |||
13 | E | 3136 | 3004 | 52 | E | 2952 | |||
14 | E | 3044 | 2915 | 24 | E | 2891 | |||
15 | E | 1462 | 1400 | -21 | E | 1421 | |||
16 | E | 1451 | 1390 | -31 | E | 1421 | |||
17 | E | 1300 | 1245 | -47 | E | 1292 | |||
18 | E | 954 | 913 | -33 | E | 946 | |||
19 | E | 837 | 801 | -130 | E | 931 | |||
20 | E | 706 | 676 | -28 | E | 704 | |||
21 | E | 250 | 239 | E | |||||
22 | E | 205 | 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.