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 | 3138 | 3002 | 43 | A1 | 2959 | |||
2 | A1 | 3102 | 2968 | 38 | A1 | 2930 | |||
3 | A1 | 1597 | 1527 | 54 | A1 | 1473 | |||
4 | A1 | 1529 | 1463 | 2 | A1 | 1461 | |||
5 | A1 | 1373 | 1314 | -28 | A1 | 1342 | |||
6 | A1 | 1026 | 982 | -152 | A1 | 1134 | |||
7 | A1 | 887 | 849 | -169 | A1 | 1018 | |||
8 | A1 | 804 | 769 | -139 | A1 | 908 | |||
9 | A2 | 3149 | 3013 | 13 | A2 | 3000 | |||
10 | A2 | 1275 | 1220 | -63 | A2 | 1283 | |||
11 | A2 | 1140 | 1091 | -94 | A2 | 1185 | |||
12 | A2 | 877 | 839 | -147 | A2 | 986 | |||
13 | B1 | 3202 | 3063 | 56 | B1 | 3007 | |||
14 | B1 | 3149 | 3012 | 72 | B1 | 2940 | |||
15 | B1 | 1214 | 1162 | -63 | B1 | 1225 | |||
16 | B1 | 1102 | 1054 | -88 | B1 | 1142 | |||
17 | B1 | 765 | 732 | -104 | B1 | 836 | |||
18 | B1 | 75 | 72 | -18 | B1 | 90 | |||
19 | B2 | 3092 | 2958 | -8 | B2 | 2966 | |||
20 | B2 | 1566 | 1498 | -10 | B2 | 1508 | |||
21 | B2 | 1314 | 1258 | -200 | B2 | 1458 | |||
22 | B2 | 1286 | 1230 | -133 | B2 | 1363 | |||
23 | B2 | 1007 | 963 | -265 | B2 | 1228 | |||
24 | B2 | 940 | 900 | -36 | 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.