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' | 3136 | 3136 | ||||||
2 | A' | 3072 | 3072 | ||||||
3 | A' | 3055 | 3055 | ||||||
4 | A' | 3050 | 3050 | ||||||
5 | A' | 1547 | 1547 | ||||||
6 | A' | 1532 | 1532 | ||||||
7 | A' | 1518 | 1518 | ||||||
8 | A' | 1467 | 1467 | ||||||
9 | A' | 1436 | 1436 | ||||||
10 | A' | 1353 | 1353 | -109 | A" | 1462 | |||
11 | A' | 1154 | 1154 | ||||||
12 | A' | 1082 | 1082 | ||||||
13 | A' | 1053 | 1053 | -338 | A' | 1391 | |||
14 | A' | 913 | 913 | ||||||
15 | A' | 458 | 458 | -843 | A" | 1301 | |||
16 | A' | 276 | 276 | -977 | A" | 1253 | |||
17 | A" | 3132 | 3132 | ||||||
18 | A" | 3110 | 3110 | 2000 | A' | 1110 | |||
19 | A" | 3094 | 3094 | 2063 | A' | 1031 | |||
20 | A" | 1521 | 1521 | 470 | A' | 1051 | |||
21 | A" | 1342 | 1342 | 458 | A' | 884 | |||
22 | A" | 1295 | 1295 | 405 | A" | 890 | |||
23 | A" | 1212 | 1212 | ||||||
24 | A" | 911 | 911 | 461 | A' | 450 | |||
25 | A" | 780 | 780 | 510 | A' | 270 | |||
26 | A" | 226 | 226 | 16 | A" | 210 | |||
27 | A" | 135 | 135 | 6 | 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.