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' | 3187 | 3026 | ||||||
2 | A' | 3117 | 2960 | ||||||
3 | A' | 3110 | 2952 | ||||||
4 | A' | 3087 | 2931 | ||||||
5 | A' | 1546 | 1468 | ||||||
6 | A' | 1539 | 1461 | ||||||
7 | A' | 1523 | 1446 | ||||||
8 | A' | 1464 | 1390 | ||||||
9 | A' | 1447 | 1374 | ||||||
10 | A' | 1351 | 1282 | -180 | A" | 1462 | |||
11 | A' | 1164 | 1106 | ||||||
12 | A' | 1084 | 1029 | ||||||
13 | A' | 1052 | 998 | -393 | A' | 1391 | |||
14 | A' | 916 | 870 | ||||||
15 | A' | 448 | 425 | -876 | A" | 1301 | |||
16 | A' | 265 | 252 | -1002 | A" | 1253 | |||
17 | A" | 3199 | 3037 | ||||||
18 | A" | 3179 | 3018 | 1908 | A' | 1110 | |||
19 | A" | 3168 | 3008 | 1977 | A' | 1031 | |||
20 | A" | 1531 | 1454 | 403 | A' | 1051 | |||
21 | A" | 1342 | 1274 | 390 | A' | 884 | |||
22 | A" | 1286 | 1221 | 331 | A" | 890 | |||
23 | A" | 1208 | 1147 | ||||||
24 | A" | 912 | 865 | 415 | A' | 450 | |||
25 | A" | 776 | 736 | 466 | A' | 270 | |||
26 | A" | 231 | 219 | 9 | A" | 210 | |||
27 | A" | 131 | 125 | -4 | A" | 129 |
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.