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 | 3522 | 3096 | ||||||
2 | A1 | 3346 | 2940 | 49 | A1 | 2891 | |||
3 | A1 | 1712 | 1505 | 84 | A1 | 1421 | |||
4 | A1 | 1563 | 1374 | 70 | A1 | 1304 | |||
5 | A1 | 1113 | 978 | 32 | A1 | 946 | |||
6 | A1 | 773 | 680 | 30 | A1 | 650 | |||
7 | A1 | 338 | 297 | -2 | A1 | 299 | |||
8 | A2 | 3531 | 3103 | A2 | |||||
9 | A2 | 1702 | 1496 | 75 | A2 | 1421 | |||
10 | A2 | 949 | 834 | A2 | |||||
11 | A2 | 171 | 150 | A2 | |||||
12 | E | 3532 | 3104 | 138 | E | 2966 | |||
13 | E | 3522 | 3096 | 144 | E | 2952 | |||
14 | E | 3348 | 2942 | 51 | E | 2891 | |||
15 | E | 1708 | 1501 | 80 | E | 1421 | |||
16 | E | 1705 | 1499 | 78 | E | 1421 | |||
17 | E | 1538 | 1352 | 60 | E | 1292 | |||
18 | E | 1090 | 958 | 12 | E | 946 | |||
19 | E | 984 | 865 | -66 | E | 931 | |||
20 | E | 832 | 731 | 27 | E | 704 | |||
21 | E | 285 | 251 | E | |||||
22 | E | 192 | 169 | -90 | 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.