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' | 3364 | 3037 | 27 | A' | 3010 | |||
2 | A' | 3357 | 3031 | 21 | A' | 3010 | |||
3 | A' | 3242 | 2927 | -6 | A' | 2933 | |||
4 | A' | 1630 | 1472 | 53 | A' | 1419 | |||
5 | A' | 1615 | 1458 | 53 | A' | 1405 | |||
6 | A' | 1528 | 1380 | 76 | A' | 1304 | |||
7 | A' | 1174 | 1060 | -42 | A' | 1102 | |||
8 | A' | 1126 | 1016 | 0 | A' | 1016 | |||
9 | A' | 713 | 644 | -362 | A' | 1006 | |||
10 | A' | 638 | 576 | -96 | A' | 672 | |||
11 | A' | 300 | 270 | -112 | A' | 382 | |||
12 | A' | 246 | 222 | -86 | A' | 308 | |||
13 | A' | 184 | 166 | ||||||
14 | A" | 3364 | 3037 | 27 | A" | 3010 | |||
15 | A" | 3356 | 3030 | 20 | A" | 3010 | |||
16 | A" | 3241 | 2927 | -6 | A" | 2933 | |||
17 | A" | 1617 | 1460 | 5 | A" | 1455 | |||
18 | A" | 1604 | 1448 | 8 | A" | 1440 | |||
19 | A" | 1503 | 1357 | 38 | A" | 1319 | |||
20 | A" | 1086 | 981 | 28 | A" | 953 | |||
21 | A" | 1048 | 946 | 13 | A" | 933 | |||
22 | A" | 750 | 678 | -17 | A" | 695 | |||
23 | A" | 236 | 213 | -120 | A" | 333 | |||
24 | A" | 158 | 142 |
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.