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 | 3190 | 3052 | 62 | A | 2990 | |||
2 | A | 3176 | 3038 | 55 | A | 2983 | |||
3 | A | 3077 | 2944 | 31 | A | 2913 | |||
4 | A | 1481 | 1417 | -9 | A | 1426 | |||
5 | A | 1469 | 1405 | -14 | A | 1419 | |||
6 | A | 1362 | 1303 | -8 | A | 1311 | |||
7 | A | 983 | 941 | -14 | A | 955 | |||
8 | A | 977 | 935 | -14 | A | 949 | |||
9 | A | 727 | 695 | 1 | A | 694 | |||
10 | A | 508 | 486 | -23 | A | 509 | |||
11 | A | 237 | 227 | -13 | A | 240 | |||
12 | A | 158 | 151 | 17 | A | 134 | |||
13 | A | 97 | 92 | -25 | A | 117 | |||
14 | B | 3190 | 3052 | 62 | B | 2990 | |||
15 | B | 3176 | 3038 | 55 | B | 2983 | |||
16 | B | 3075 | 2942 | 27 | B | 2915 | |||
17 | B | 1484 | 1420 | -10 | B | 1430 | |||
18 | B | 1463 | 1399 | -16 | B | 1415 | |||
19 | B | 1353 | 1294 | -9 | B | 1303 | |||
20 | B | 982 | 940 | -15 | B | 955 | |||
21 | B | 975 | 933 | -16 | B | 949 | |||
22 | B | 724 | 692 | 1 | B | 691 | |||
23 | B | 267 | 256 | -18 | B | 274 | |||
24 | B | 167 | 160 | 26 | B | 134 |
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.