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 | 3130 | 3130 | 171 | A1 | 2959 | |||
2 | A1 | 3075 | 3075 | 145 | A1 | 2930 | |||
3 | A1 | 1586 | 1586 | 113 | A1 | 1473 | |||
4 | A1 | 1528 | 1528 | 67 | A1 | 1461 | |||
5 | A1 | 1408 | 1408 | 66 | A1 | 1342 | |||
6 | A1 | 1064 | 1064 | -70 | A1 | 1134 | |||
7 | A1 | 941 | 941 | -77 | A1 | 1018 | |||
8 | A1 | 817 | 817 | -91 | A1 | 908 | |||
9 | A2 | 3116 | 3116 | 116 | A2 | 3000 | |||
10 | A2 | 1258 | 1258 | -25 | A2 | 1283 | |||
11 | A2 | 1179 | 1179 | -6 | A2 | 1185 | |||
12 | A2 | 855 | 855 | -131 | A2 | 986 | |||
13 | B1 | 3190 | 3190 | 183 | B1 | 3007 | |||
14 | B1 | 3116 | 3116 | 176 | B1 | 2940 | |||
15 | B1 | 1216 | 1216 | -9 | B1 | 1225 | |||
16 | B1 | 1163 | 1163 | 21 | B1 | 1142 | |||
17 | B1 | 779 | 779 | -57 | B1 | 836 | |||
18 | B1 | 25i | 25i | -114 | B1 | 90 | |||
19 | B2 | 3065 | 3065 | 99 | B2 | 2966 | |||
20 | B2 | 1555 | 1555 | 47 | B2 | 1508 | |||
21 | B2 | 1333 | 1333 | -125 | B2 | 1458 | |||
22 | B2 | 1287 | 1287 | -76 | B2 | 1363 | |||
23 | B2 | 1054 | 1054 | -174 | B2 | 1228 | |||
24 | B2 | 965 | 965 | 29 | B2 | 936 |
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.