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 | 3000 | 2990 | 31 | A1 | 2959 | |||
2 | A1 | 2944 | 2934 | 4 | A1 | 2930 | |||
3 | A1 | 1499 | 1494 | 21 | A1 | 1473 | |||
4 | A1 | 1460 | 1455 | -6 | A1 | 1461 | |||
5 | A1 | 1322 | 1318 | -24 | A1 | 1342 | |||
6 | A1 | 992 | 988 | -146 | A1 | 1134 | |||
7 | A1 | 859 | 856 | -162 | A1 | 1018 | |||
8 | A1 | 777 | 775 | -133 | A1 | 908 | |||
9 | A2 | 2973 | 2963 | -37 | A2 | 3000 | |||
10 | A2 | 1202 | 1198 | -85 | A2 | 1283 | |||
11 | A2 | 1118 | 1115 | -70 | A2 | 1185 | |||
12 | A2 | 817 | 814 | -172 | A2 | 986 | |||
13 | B1 | 3046 | 3035 | 28 | B1 | 3007 | |||
14 | B1 | 2970 | 2960 | 20 | B1 | 2940 | |||
15 | B1 | 1160 | 1156 | -69 | B1 | 1225 | |||
16 | B1 | 1103 | 1099 | -43 | B1 | 1142 | |||
17 | B1 | 750 | 747 | -89 | B1 | 836 | |||
18 | B1 | 26 | 26 | -64 | B1 | 90 | |||
19 | B2 | 2936 | 2926 | -40 | B2 | 2966 | |||
20 | B2 | 1473 | 1468 | -40 | B2 | 1508 | |||
21 | B2 | 1268 | 1264 | -194 | B2 | 1458 | |||
22 | B2 | 1221 | 1217 | -146 | B2 | 1363 | |||
23 | B2 | 952 | 948 | -280 | B2 | 1228 | |||
24 | B2 | 902 | 899 | -37 | 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.