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' | 3761 | 3761 | 516 | A' | 3245 | |||
2 | A' | 3348 | 3348 | 328 | A' | 3020 | |||
3 | A' | 3250 | 3250 | 310 | A' | 2940 | |||
4 | A' | 1771 | 1771 | 195 | A' | 1576 | |||
5 | A' | 1598 | 1598 | 179 | A' | 1419 | |||
6 | A' | 1532 | 1532 | 199 | A' | 1333 | |||
7 | A' | 1260 | 1260 | 115 | A' | 1145 | |||
8 | A' | 1108 | 1108 | 119 | A' | 989 | |||
9 | A' | 994 | 994 | 113 | A' | 881 | |||
10 | A' | 822 | 822 | 44 | A' | 778 | |||
11 | A' | 756 | 756 | 67 | A' | 689 | |||
12 | A' | 553 | 553 | 20 | A' | 533 | |||
13 | A' | 536 | 536 | 43 | A' | 493 | |||
14 | A' | 323 | 323 | 5 | A' | 318 | |||
15 | A" | 3874 | 3874 | 554 | A" | 3320 | |||
16 | A" | 3359 | 3359 | 339 | A" | 3020 | |||
17 | A" | 1599 | 1599 | ||||||
18 | A" | 1486 | 1486 | 171 | A" | 1315 | |||
19 | A" | 1221 | 1221 | 55 | A" | 1166 | |||
20 | A" | 1096 | 1096 | 136 | A" | 960 | |||
21 | A" | 443 | 443 | 14 | A" | 429 | |||
22 | A" | 364 | 364 | ||||||
23 | A" | 243 | 243 | ||||||
24 | A" | 194 | 194 |
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.