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 | 3246 | 3036 | 46 | A | 2990 | |||
2 | A | 3229 | 3020 | 37 | A | 2983 | |||
3 | A | 3133 | 2930 | 17 | A | 2913 | |||
4 | A | 1558 | 1457 | 31 | A | 1426 | |||
5 | A | 1545 | 1445 | 26 | A | 1419 | |||
6 | A | 1450 | 1356 | 45 | A | 1311 | |||
7 | A | 1037 | 970 | 15 | A | 955 | |||
8 | A | 1034 | 967 | 18 | A | 949 | |||
9 | A | 683 | 639 | -55 | A | 694 | |||
10 | A | 438 | 409 | -100 | A | 509 | |||
11 | A | 207 | 193 | -47 | A | 240 | |||
12 | A | 138 | 129 | -5 | A | 134 | |||
13 | A | 77 | 72 | -45 | A | 117 | |||
14 | B | 3246 | 3036 | 46 | B | 2990 | |||
15 | B | 3228 | 3019 | 36 | B | 2983 | |||
16 | B | 3129 | 2926 | 11 | B | 2915 | |||
17 | B | 1561 | 1460 | 30 | B | 1430 | |||
18 | B | 1540 | 1441 | 26 | B | 1415 | |||
19 | B | 1444 | 1351 | 48 | B | 1303 | |||
20 | B | 1037 | 970 | 15 | B | 955 | |||
21 | B | 1032 | 965 | 16 | B | 949 | |||
22 | B | 679 | 635 | -56 | B | 691 | |||
23 | B | 236 | 221 | -53 | B | 274 | |||
24 | B | 149 | 139 | 5 | 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.