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 | 3077 | 3043 | 53 | A | 2990 | |||
2 | A | 3061 | 3027 | 44 | A | 2983 | |||
3 | A | 2969 | 2936 | 23 | A | 2913 | |||
4 | A | 1390 | 1375 | -51 | A | 1426 | |||
5 | A | 1377 | 1362 | -57 | A | 1419 | |||
6 | A | 1264 | 1250 | -61 | A | 1311 | |||
7 | A | 926 | 916 | -39 | A | 955 | |||
8 | A | 917 | 907 | -42 | A | 949 | |||
9 | A | 702 | 694 | 0 | A | 694 | |||
10 | A | 520 | 514 | 5 | A | 509 | |||
11 | A | 226 | 223 | -17 | A | 240 | |||
12 | A | 124 | 123 | -11 | A | 134 | |||
13 | A | 88 | 87 | -30 | A | 117 | |||
14 | B | 3077 | 3044 | 54 | B | 2990 | |||
15 | B | 3063 | 3030 | 47 | B | 2983 | |||
16 | B | 2968 | 2935 | 20 | B | 2915 | |||
17 | B | 1395 | 1380 | -50 | B | 1430 | |||
18 | B | 1371 | 1356 | -59 | B | 1415 | |||
19 | B | 1257 | 1244 | -59 | B | 1303 | |||
20 | B | 924 | 914 | -41 | B | 955 | |||
21 | B | 915 | 905 | -44 | B | 949 | |||
22 | B | 702 | 694 | 3 | B | 691 | |||
23 | B | 256 | 253 | -21 | B | 274 | |||
24 | B | 148 | 146 | 12 | 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.