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 | 2954 | 2765 | -305 | A1 | 3070 | |||
2 | A1 | 2129 | 1992 | 264 | A1 | 1728 | |||
3 | A1 | 1673 | 1565 | 205 | A1 | 1360 | |||
4 | A1 | 775 | 725 | -201 | A1 | 926 | |||
5 | A1 | 449 | 420 | -130 | A1 | 550 | |||
6 | A2 | 850 | 795 | 81 | A2 | 714 | |||
7 | B1 | 1523 | 1425 | 622 | B1 | 803 | B1 & B2 switched in 1974sve/kov | ||
8 | B1 | 666 | 623 | 12 | B1 | 611 | |||
9 | B2 | 3050 | 2855 | -299 | B2 | 3154 | |||
10 | B2 | 1463 | 1369 | 67 | B2 | 1302 | |||
11 | B2 | 1143 | 1069 | 114 | B2 | 955 | |||
12 | B2 | 449 | 421 | -17 | B2 | 438 |
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.