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' | 3092 | 2949 | -80 | A1' | 3029 | |||
2 | A1' | 1512 | 1442 | -60 | A1' | 1502 | |||
3 | A1' | 1041 | 993 | -131 | A1' | 1124 | |||
4 | A1' | 914 | 871 | -37 | A1' | 908 | |||
5 | A1" | 916 | 874 | ||||||
6 | A2' | 3182 | 3034 | ||||||
7 | A2' | 915 | 872 | ||||||
8 | A2" | 1106 | 1055 | -69 | A2" | 1124 | renumbered from 14 | ||
9 | A2" | 512 | 488 | -127 | A2" | 615 | renumbered from 15 | ||
10 | E' | 3186 | 3038 | -42 | E' | 3080 | renumbered from 7 | ||
11 | E' | 3089 | 2945 | -75 | E' | 3020 | renumbered from 8 | ||
12 | E' | 1462 | 1394 | -65 | E' | 1459 | renumbered from 9 | ||
13 | E' | 1138 | 1085 | -101 | E' | 1186 | renumbered from 10 | ||
14 | E' | 1046 | 997 | -86 | E' | 1083 | renumbered from 11 | ||
15 | E' | 532 | 508 | -21 | E' | 529 | renumbered from 12 | ||
16 | E" | 1128 | 1076 | -70 | E" | 1146 | |||
17 | E" | 1071 | 1021 | -43 | E" | 1064 | |||
18 | E" | 669 | 638 | -76 | 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.