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 | 3091 | 3056 | 66 | A | 2990 | |||
2 | A | 3071 | 3037 | 54 | A | 2983 | |||
3 | A | 2970 | 2937 | 24 | A | 2913 | |||
4 | A | 1354 | 1339 | -87 | A | 1426 | |||
5 | A | 1345 | 1330 | -89 | A | 1419 | |||
6 | A | 1234 | 1220 | -91 | A | 1311 | |||
7 | A | 907 | 897 | -58 | A | 955 | |||
8 | A | 898 | 888 | -61 | A | 949 | |||
9 | A | 698 | 690 | -4 | A | 694 | |||
10 | A | 510 | 504 | -5 | A | 509 | |||
11 | A | 220 | 218 | -22 | A | 240 | |||
12 | A | 115 | 113 | -21 | A | 134 | |||
13 | A | 64 | 63 | -54 | A | 117 | |||
14 | B | 3091 | 3056 | 66 | B | 2990 | |||
15 | B | 3075 | 3040 | 57 | B | 2983 | |||
16 | B | 2970 | 2936 | 21 | B | 2915 | |||
17 | B | 1361 | 1346 | -84 | B | 1430 | |||
18 | B | 1338 | 1323 | -92 | B | 1415 | |||
19 | B | 1224 | 1210 | -93 | B | 1303 | |||
20 | B | 908 | 898 | -57 | B | 955 | |||
21 | B | 896 | 886 | -63 | B | 949 | |||
22 | B | 700 | 692 | 1 | B | 691 | |||
23 | B | 255 | 252 | -22 | B | 274 | |||
24 | B | 145 | 144 | 10 | 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.