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 | A' | 3560 | 3560 | 199 | A' | 3361 | |||
2 | A' | 3064 | 3064 | 103 | A' | 2961 | |||
3 | A' | 2950 | 2950 | 130 | A' | 2820 | |||
4 | A' | 1711 | 1711 | 88 | A' | 1623 | |||
5 | A' | 1527 | 1527 | 54 | A' | 1473 | |||
6 | A' | 1488 | 1488 | 58 | A' | 1430 | |||
7 | A' | 1158 | 1158 | 28 | A' | 1130 | |||
8 | A' | 1118 | 1118 | 74 | A' | 1044 | |||
9 | A' | 570 | 570 | -210 | A' | 780 | |||
10 | A" | 3692 | 3692 | 265 | A" | 3427 | |||
11 | A" | 3116 | 3116 | 131 | A" | 2985 | |||
12 | A" | 1548 | 1548 | 63 | A" | 1485 | |||
13 | A" | 1331 | 1331 | -4 | A" | 1335 | |||
14 | A" | 970 | 970 | A" | 1195 assignment questionable | ||||
15 | A" | 270 | 270 | 2 | A" | 268 |
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.