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 | 3130 | 2995 | ||||||
2 | A1 | 3042 | 2911 | 20 | A1 | 2891 | |||
3 | A1 | 1485 | 1420 | -1 | A1 | 1421 | |||
4 | A1 | 1348 | 1290 | -14 | A1 | 1304 | |||
5 | A1 | 987 | 945 | -1 | A1 | 946 | |||
6 | A1 | 659 | 631 | -19 | A1 | 650 | |||
7 | A1 | 296 | 283 | -16 | A1 | 299 | |||
8 | A2 | 3144 | 3008 | A2 | |||||
9 | A2 | 1456 | 1393 | -28 | A2 | 1421 | |||
10 | A2 | 795 | 761 | A2 | |||||
11 | A2 | 176 | 169 | A2 | |||||
12 | E | 3145 | 3009 | 43 | E | 2966 | |||
13 | E | 3131 | 2995 | 43 | E | 2952 | |||
14 | E | 3045 | 2913 | 22 | E | 2891 | |||
15 | E | 1474 | 1410 | -11 | E | 1421 | |||
16 | E | 1463 | 1400 | -21 | E | 1421 | |||
17 | E | 1320 | 1263 | -29 | E | 1292 | |||
18 | E | 967 | 925 | -21 | E | 946 | |||
19 | E | 845 | 808 | -123 | E | 931 | |||
20 | E | 717 | 686 | -18 | E | 704 | |||
21 | E | 253 | 242 | E | |||||
22 | E | 208 | 199 | -60 | 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.