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 | 2582 | 2547 | 17 | Ag | 2530 | |||
2 | Ag | 2161 | 2131 | 43 | Ag | 2088 | |||
3 | Ag | 1160 | 1144 | -39 | Ag | 1183 | |||
4 | Ag | 796 | 786 | -4 | Ag | 790 | |||
5 | Au | 829 | 818 | -15 | Au | 833 | |||
6 | B1g | 2662 | 2625 | 29 | B1g | 2596 | |||
7 | B1g | 913 | 900 | -15 | B1g | 915 | |||
8 | B1u | 2012 | 1984 | 54 | B1u | 1930 | |||
9 | B1u | 960 | 947 | -26 | B1u | 973 | |||
10 | B2g | 1846 | 1820 | 60 | B2g | 1760 | |||
11 | B2g | 877 | 865 | 5 | B2g | 860 | |||
12 | B2u | 2675 | 2639 | 30 | B2u | 2609 | |||
13 | B2u | 879 | 867 | -82 | B2u | 949 | |||
14 | B2u | 305 | 300 | -68 | B2u | 369 | |||
15 | B3g | 957 | 943 | -77 | B3g | 1020 | |||
16 | B3u | 2570 | 2535 | 15 | B3u | 2520 | |||
17 | B3u | 1678 | 1655 | 52 | B3u | 1603 | |||
18 | B3u | 1157 | 1141 | -31 | 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.