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' | 3161 | 3006 | ||||||
2 | A' | 3094 | 2942 | ||||||
3 | A' | 3087 | 2936 | ||||||
4 | A' | 3075 | 2924 | ||||||
5 | A' | 1544 | 1469 | ||||||
6 | A' | 1535 | 1460 | ||||||
7 | A' | 1522 | 1448 | ||||||
8 | A' | 1445 | 1374 | ||||||
9 | A' | 1442 | 1372 | ||||||
10 | A' | 1350 | 1284 | -178 | A" | 1462 | |||
11 | A' | 1154 | 1097 | ||||||
12 | A' | 1064 | 1011 | ||||||
13 | A' | 1028 | 978 | -413 | A' | 1391 | |||
14 | A' | 913 | 869 | ||||||
15 | A' | 450 | 427 | -874 | A" | 1301 | |||
16 | A' | 270 | 257 | -996 | A" | 1253 | |||
17 | A" | 3161 | 3006 | ||||||
18 | A" | 3144 | 2990 | 1880 | A' | 1110 | |||
19 | A" | 3126 | 2973 | 1942 | A' | 1031 | |||
20 | A" | 1530 | 1455 | 404 | A' | 1051 | |||
21 | A" | 1332 | 1267 | 383 | A' | 884 | |||
22 | A" | 1281 | 1219 | 329 | A" | 890 | |||
23 | A" | 1204 | 1145 | ||||||
24 | A" | 908 | 863 | 413 | A' | 450 | |||
25 | A" | 776 | 738 | 468 | A' | 270 | |||
26 | A" | 234 | 222 | 12 | A" | 210 | |||
27 | A" | 125 | 119 | -10 | 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.