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 | Ag | 2586 | 2537 | 7 | Ag | 2530 | |||
2 | Ag | 2189 | 2148 | 60 | Ag | 2088 | |||
3 | Ag | 1142 | 1121 | -62 | Ag | 1183 | |||
4 | Ag | 824 | 809 | 19 | Ag | 790 | |||
5 | Au | 835 | 819 | -14 | Au | 833 | |||
6 | B1g | 2669 | 2619 | 23 | B1g | 2596 | |||
7 | B1g | 905 | 888 | -27 | B1g | 915 | |||
8 | B1u | 2060 | 2022 | 92 | B1u | 1930 | |||
9 | B1u | 942 | 924 | -48 | B1u | 973 | |||
10 | B2g | 1894 | 1859 | 99 | B2g | 1760 | |||
11 | B2g | 884 | 867 | 7 | B2g | 860 | |||
12 | B2u | 2681 | 2631 | 22 | B2u | 2609 | |||
13 | B2u | 831 | 815 | -134 | B2u | 949 | |||
14 | B2u | 267 | 262 | -106 | B2u | 369 | |||
15 | B3g | 906 | 889 | -131 | B3g | 1020 | |||
16 | B3u | 2574 | 2526 | 6 | B3u | 2520 | |||
17 | B3u | 1701 | 1669 | 66 | B3u | 1603 | |||
18 | B3u | 1144 | 1122 | -50 | B3u | 1172 |
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.