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 | 3040 | 2983 | 24 | A1 | 2959 | |||
2 | A1 | 2956 | 2901 | -29 | A1 | 2930 | |||
3 | A1 | 1514 | 1485 | 12 | A1 | 1473 | |||
4 | A1 | 1450 | 1423 | -38 | A1 | 1461 | |||
5 | A1 | 1349 | 1324 | -18 | A1 | 1342 | |||
6 | A1 | 1082 | 1062 | -72 | A1 | 1134 | |||
7 | A1 | 954 | 936 | -82 | A1 | 1018 | |||
8 | A1 | 796 | 781 | -127 | A1 | 908 | |||
9 | A2 | 2987 | 2931 | -69 | A2 | 3000 | |||
10 | A2 | 1200 | 1178 | -105 | A2 | 1283 | |||
11 | A2 | 1141 | 1120 | -65 | A2 | 1185 | |||
12 | A2 | 820 | 805 | -181 | A2 | 986 | |||
13 | B1 | 3099 | 3041 | 34 | B1 | 3007 | |||
14 | B1 | 2986 | 2931 | -9 | B1 | 2940 | |||
15 | B1 | 1155 | 1133 | -92 | B1 | 1225 | |||
16 | B1 | 1119 | 1098 | -44 | B1 | 1142 | |||
17 | B1 | 749 | 735 | -101 | B1 | 836 | |||
18 | B1 | 63i | 62i | -152 | B1 | 90 | |||
19 | B2 | 2943 | 2888 | -78 | B2 | 2966 | |||
20 | B2 | 1479 | 1451 | -57 | B2 | 1508 | |||
21 | B2 | 1273 | 1249 | -209 | B2 | 1458 | |||
22 | B2 | 1222 | 1199 | -164 | B2 | 1363 | |||
23 | B2 | 1091 | 1070 | -158 | B2 | 1228 | |||
24 | B2 | 964 | 946 | 10 | 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.