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' | 3156 | 3156 | ||||||
2 | A' | 3080 | 3080 | ||||||
3 | A' | 3071 | 3071 | ||||||
4 | A' | 3051 | 3051 | ||||||
5 | A' | 1546 | 1546 | ||||||
6 | A' | 1530 | 1530 | ||||||
7 | A' | 1515 | 1515 | ||||||
8 | A' | 1455 | 1455 | ||||||
9 | A' | 1431 | 1431 | ||||||
10 | A' | 1348 | 1348 | -114 | A" | 1462 | |||
11 | A' | 1152 | 1152 | ||||||
12 | A' | 1101 | 1101 | ||||||
13 | A' | 1057 | 1057 | -334 | A' | 1391 | |||
14 | A' | 912 | 912 | ||||||
15 | A' | 454 | 454 | -847 | A" | 1301 | |||
16 | A' | 266 | 266 | -987 | A" | 1253 | |||
17 | A" | 3148 | 3148 | ||||||
18 | A" | 3123 | 3123 | 2013 | A' | 1110 | |||
19 | A" | 3094 | 3094 | 2063 | A' | 1031 | |||
20 | A" | 1525 | 1525 | 474 | A' | 1051 | |||
21 | A" | 1335 | 1335 | 451 | A' | 884 | |||
22 | A" | 1290 | 1290 | 400 | A" | 890 | |||
23 | A" | 1215 | 1215 | ||||||
24 | A" | 904 | 904 | 454 | A' | 450 | |||
25 | A" | 772 | 772 | 502 | A' | 270 | |||
26 | A" | 238 | 238 | 28 | A" | 210 | |||
27 | A" | 133 | 133 | 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.