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' | 3338 | 3013 | -16 | A1' | 3029 | |||
2 | A1' | 1662 | 1500 | -2 | A1' | 1502 | |||
3 | A1' | 1085 | 979 | -145 | A1' | 1124 | |||
4 | A1' | 992 | 895 | -13 | A1' | 908 | |||
5 | A1" | 1027 | 927 | ||||||
6 | A2' | 3419 | 3086 | ||||||
7 | A2' | 1010 | 912 | ||||||
8 | A2" | 1271 | 1147 | 23 | A2" | 1124 | renumbered from 14 | ||
9 | A2" | 428 | 386 | -229 | A2" | 615 | renumbered from 15 | ||
10 | E' | 3425 | 3091 | 11 | E' | 3080 | renumbered from 7 | ||
11 | E' | 3332 | 3007 | -13 | E' | 3020 | renumbered from 8 | ||
12 | E' | 1620 | 1462 | 3 | E' | 1459 | renumbered from 9 | ||
13 | E' | 1264 | 1141 | -45 | E' | 1186 | renumbered from 10 | ||
14 | E' | 1132 | 1021 | -62 | E' | 1083 | renumbered from 11 | ||
15 | E' | 580 | 523 | -6 | E' | 529 | renumbered from 12 | ||
16 | E" | 1263 | 1140 | -6 | E" | 1146 | |||
17 | E" | 1223 | 1104 | 40 | E" | 1064 | |||
18 | E" | 667 | 602 | -112 | 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.