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 | 3082 | 3082 | 123 | A1 | 2959 | |||
2 | A1 | 3016 | 3016 | 86 | A1 | 2930 | |||
3 | A1 | 1545 | 1545 | 72 | A1 | 1473 | |||
4 | A1 | 1491 | 1491 | 30 | A1 | 1461 | |||
5 | A1 | 1384 | 1384 | 42 | A1 | 1342 | |||
6 | A1 | 1052 | 1052 | -82 | A1 | 1134 | |||
7 | A1 | 932 | 932 | -86 | A1 | 1018 | |||
8 | A1 | 819 | 819 | -89 | A1 | 908 | |||
9 | A2 | 3048 | 3048 | 48 | A2 | 3000 | |||
10 | A2 | 1233 | 1233 | -50 | A2 | 1283 | |||
11 | A2 | 1165 | 1165 | -20 | A2 | 1185 | |||
12 | A2 | 835 | 835 | -151 | A2 | 986 | |||
13 | B1 | 3136 | 3136 | 129 | B1 | 3007 | |||
14 | B1 | 3047 | 3047 | 107 | B1 | 2940 | |||
15 | B1 | 1193 | 1193 | -32 | B1 | 1225 | |||
16 | B1 | 1149 | 1149 | 7 | B1 | 1142 | |||
17 | B1 | 763 | 763 | -73 | B1 | 836 | |||
18 | B1 | 73 | 73 | -16 | B1 | 90 | |||
19 | B2 | 3005 | 3005 | 39 | B2 | 2966 | |||
20 | B2 | 1516 | 1516 | 8 | B2 | 1508 | |||
21 | B2 | 1314 | 1314 | -144 | B2 | 1458 | |||
22 | B2 | 1260 | 1260 | -103 | B2 | 1363 | |||
23 | B2 | 1044 | 1044 | -184 | B2 | 1228 | |||
24 | B2 | 943 | 943 | 7 | 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.