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' | 3137 | 3001 | ||||||
2 | A' | 3065 | 2932 | ||||||
3 | A' | 3053 | 2921 | ||||||
4 | A' | 3047 | 2915 | ||||||
5 | A' | 1523 | 1457 | ||||||
6 | A' | 1510 | 1445 | ||||||
7 | A' | 1497 | 1432 | ||||||
8 | A' | 1441 | 1378 | ||||||
9 | A' | 1418 | 1357 | ||||||
10 | A' | 1338 | 1280 | -182 | A" | 1462 | |||
11 | A' | 1150 | 1101 | ||||||
12 | A' | 1086 | 1039 | ||||||
13 | A' | 1056 | 1011 | -380 | A' | 1391 | |||
14 | A' | 910 | 871 | ||||||
15 | A' | 454 | 434 | -867 | A" | 1301 | |||
16 | A' | 265 | 253 | -1000 | A" | 1253 | |||
17 | A" | 3129 | 2993 | ||||||
18 | A" | 3108 | 2973 | 1863 | A' | 1110 | |||
19 | A" | 3087 | 2954 | 1923 | A' | 1031 | |||
20 | A" | 1504 | 1438 | 387 | A' | 1051 | |||
21 | A" | 1323 | 1265 | 381 | A' | 884 | |||
22 | A" | 1276 | 1221 | 331 | A" | 890 | |||
23 | A" | 1197 | 1145 | ||||||
24 | A" | 899 | 860 | 410 | A' | 450 | |||
25 | A" | 773 | 740 | 470 | A' | 270 | |||
26 | A" | 233 | 223 | 13 | A" | 210 | |||
27 | A" | 125 | 120 | -9 | 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.