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' | 3119 | 3040 | ||||||
2 | A' | 3053 | 2976 | ||||||
3 | A' | 3040 | 2963 | ||||||
4 | A' | 3035 | 2958 | ||||||
5 | A' | 1528 | 1489 | ||||||
6 | A' | 1515 | 1477 | ||||||
7 | A' | 1499 | 1462 | ||||||
8 | A' | 1442 | 1406 | ||||||
9 | A' | 1417 | 1381 | ||||||
10 | A' | 1338 | 1304 | -158 | A" | 1462 | |||
11 | A' | 1147 | 1118 | ||||||
12 | A' | 1091 | 1064 | ||||||
13 | A' | 1050 | 1024 | -367 | A' | 1391 | |||
14 | A' | 907 | 884 | ||||||
15 | A' | 453 | 442 | -859 | A" | 1301 | |||
16 | A' | 266 | 259 | -994 | A" | 1253 | |||
17 | A" | 3113 | 3035 | ||||||
18 | A" | 3094 | 3016 | 1906 | A' | 1110 | |||
19 | A" | 3078 | 3000 | 1969 | A' | 1031 | |||
20 | A" | 1509 | 1471 | 420 | A' | 1051 | |||
21 | A" | 1326 | 1292 | 408 | A' | 884 | |||
22 | A" | 1280 | 1248 | 358 | A" | 890 | |||
23 | A" | 1201 | 1171 | ||||||
24 | A" | 897 | 875 | 425 | A' | 450 | |||
25 | A" | 765 | 746 | 476 | A' | 270 | |||
26 | A" | 228 | 222 | 12 | A" | 210 | |||
27 | A" | 129 | 126 | -3 | 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.