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 | 3129 | 2987 | ||||||
2 | A1 | 3045 | 2906 | 15 | A1 | 2891 | |||
3 | A1 | 1508 | 1439 | 18 | A1 | 1421 | |||
4 | A1 | 1372 | 1309 | 5 | A1 | 1304 | |||
5 | A1 | 1000 | 955 | 9 | A1 | 946 | |||
6 | A1 | 661 | 631 | -19 | A1 | 650 | |||
7 | A1 | 298 | 285 | -14 | A1 | 299 | |||
8 | A2 | 3143 | 3000 | A2 | |||||
9 | A2 | 1475 | 1408 | -13 | A2 | 1421 | |||
10 | A2 | 804 | 767 | A2 | |||||
11 | A2 | 181 | 173 | A2 | |||||
12 | E | 3144 | 3000 | 34 | E | 2966 | |||
13 | E | 3129 | 2987 | 35 | E | 2952 | |||
14 | E | 3046 | 2907 | 16 | E | 2891 | |||
15 | E | 1494 | 1426 | 5 | E | 1421 | |||
16 | E | 1484 | 1417 | -4 | E | 1421 | |||
17 | E | 1342 | 1281 | -11 | E | 1292 | |||
18 | E | 978 | 933 | -13 | E | 946 | |||
19 | E | 856 | 817 | -114 | E | 931 | |||
20 | E | 718 | 685 | -19 | E | 704 | |||
21 | E | 254 | 242 | E | |||||
22 | E | 212 | 202 | -57 | 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.