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 | 3119 | 2990 | ||||||
2 | A1 | 3033 | 2908 | 17 | A1 | 2891 | |||
3 | A1 | 1513 | 1451 | 30 | A1 | 1421 | |||
4 | A1 | 1366 | 1310 | 6 | A1 | 1304 | |||
5 | A1 | 992 | 951 | 5 | A1 | 946 | |||
6 | A1 | 644 | 617 | -33 | A1 | 650 | |||
7 | A1 | 287 | 275 | -24 | A1 | 299 | |||
8 | A2 | 3131 | 3002 | A2 | |||||
9 | A2 | 1485 | 1424 | 3 | A2 | 1421 | |||
10 | A2 | 796 | 763 | A2 | |||||
11 | A2 | 181 | 174 | A2 | |||||
12 | E | 3132 | 3003 | 37 | E | 2966 | |||
13 | E | 3119 | 2990 | 38 | E | 2952 | |||
14 | E | 3035 | 2910 | 19 | E | 2891 | |||
15 | E | 1502 | 1440 | 19 | E | 1421 | |||
16 | E | 1491 | 1429 | 8 | E | 1421 | |||
17 | E | 1337 | 1282 | -10 | E | 1292 | |||
18 | E | 973 | 933 | -13 | E | 946 | |||
19 | E | 846 | 811 | -120 | E | 931 | |||
20 | E | 701 | 672 | -32 | E | 704 | |||
21 | E | 245 | 235 | E | |||||
22 | E | 204 | 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.