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 | 3122 | 3122 | 163 | A1 | 2959 | |||
2 | A1 | 3060 | 3060 | 130 | A1 | 2930 | |||
3 | A1 | 1565 | 1565 | 92 | A1 | 1473 | |||
4 | A1 | 1510 | 1510 | 49 | A1 | 1461 | |||
5 | A1 | 1396 | 1396 | 54 | A1 | 1342 | |||
6 | A1 | 1063 | 1063 | -71 | A1 | 1134 | |||
7 | A1 | 942 | 942 | -76 | A1 | 1018 | |||
8 | A1 | 821 | 821 | -87 | A1 | 908 | |||
9 | A2 | 3100 | 3100 | 100 | A2 | 3000 | |||
10 | A2 | 1252 | 1252 | -31 | A2 | 1283 | |||
11 | A2 | 1179 | 1179 | -6 | A2 | 1185 | |||
12 | A2 | 843 | 843 | -143 | A2 | 986 | |||
13 | B1 | 3181 | 3181 | 174 | B1 | 3007 | |||
14 | B1 | 3099 | 3099 | 159 | B1 | 2940 | |||
15 | B1 | 1210 | 1210 | -15 | B1 | 1225 | |||
16 | B1 | 1160 | 1160 | 18 | B1 | 1142 | |||
17 | B1 | 770 | 770 | -66 | B1 | 836 | |||
18 | B1 | 30 | 30 | -60 | B1 | 90 | |||
19 | B2 | 3051 | 3051 | 85 | B2 | 2966 | |||
20 | B2 | 1536 | 1536 | 28 | B2 | 1508 | |||
21 | B2 | 1326 | 1326 | -132 | B2 | 1458 | |||
22 | B2 | 1273 | 1273 | -90 | B2 | 1363 | |||
23 | B2 | 1054 | 1054 | -174 | B2 | 1228 | |||
24 | B2 | 960 | 960 | 24 | 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.