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 | 3300 | 2975 | ||||||
2 | A1 | 3200 | 2885 | -6 | A1 | 2891 | |||
3 | A1 | 1616 | 1457 | 36 | A1 | 1421 | |||
4 | A1 | 1494 | 1347 | 43 | A1 | 1304 | |||
5 | A1 | 1095 | 987 | 41 | A1 | 946 | |||
6 | A1 | 654 | 590 | -60 | A1 | 650 | |||
7 | A1 | 293 | 264 | -35 | A1 | 299 | |||
8 | A2 | 3310 | 2983 | A2 | |||||
9 | A2 | 1595 | 1438 | 17 | A2 | 1421 | |||
10 | A2 | 898 | 809 | A2 | |||||
11 | A2 | 169 | 152 | A2 | |||||
12 | E | 3312 | 2985 | 19 | E | 2966 | |||
13 | E | 3297 | 2972 | 20 | E | 2952 | |||
14 | E | 3197 | 2882 | -9 | E | 2891 | |||
15 | E | 1609 | 1450 | 29 | E | 1421 | |||
16 | E | 1602 | 1444 | 23 | E | 1421 | |||
17 | E | 1468 | 1323 | 31 | E | 1292 | |||
18 | E | 1073 | 968 | 22 | E | 946 | |||
19 | E | 949 | 856 | -75 | E | 931 | |||
20 | E | 726 | 654 | -50 | E | 704 | |||
21 | E | 252 | 227 | E | |||||
22 | E | 194 | 175 | -84 | 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.