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 | A1' | 3186 | 3186 | 157 | A1' | 3029 | |||
2 | A1' | 1575 | 1575 | 73 | A1' | 1502 | |||
3 | A1' | 1032 | 1032 | -92 | A1' | 1124 | |||
4 | A1' | 932 | 932 | 24 | A1' | 908 | |||
5 | A1" | 959 | 959 | ||||||
6 | A2' | 3272 | 3272 | ||||||
7 | A2' | 958 | 958 | ||||||
8 | A2" | 1171 | 1171 | 47 | A2" | 1124 | renumbered from 14 | ||
9 | A2" | 504 | 504 | -111 | A2" | 615 | renumbered from 15 | ||
10 | E' | 3277 | 3277 | 197 | E' | 3080 | renumbered from 7 | ||
11 | E' | 3181 | 3181 | 161 | E' | 3020 | renumbered from 8 | ||
12 | E' | 1532 | 1532 | 73 | E' | 1459 | renumbered from 9 | ||
13 | E' | 1172 | 1172 | -14 | E' | 1186 | renumbered from 10 | ||
14 | E' | 1054 | 1054 | -29 | E' | 1083 | renumbered from 11 | ||
15 | E' | 546 | 546 | 17 | E' | 529 | renumbered from 12 | ||
16 | E" | 1168 | 1168 | 22 | E" | 1146 | |||
17 | E" | 1129 | 1129 | 65 | E" | 1064 | |||
18 | E" | 656 | 656 | -58 | E" | 714 |
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.