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 | 2557 | 2542 | 12 | Ag | 2530 | |||
2 | Ag | 2131 | 2119 | 31 | Ag | 2088 | |||
3 | Ag | 1127 | 1120 | -63 | Ag | 1183 | |||
4 | Ag | 783 | 778 | -12 | Ag | 790 | |||
5 | Au | 805 | 800 | -33 | Au | 833 | |||
6 | B1g | 2640 | 2625 | 29 | B1g | 2596 | |||
7 | B1g | 883 | 878 | -37 | B1g | 915 | |||
8 | B1u | 1995 | 1983 | 53 | B1u | 1930 | |||
9 | B1u | 938 | 932 | -40 | B1u | 973 | |||
10 | B2g | 1816 | 1806 | 46 | B2g | 1760 | |||
11 | B2g | 853 | 848 | -12 | B2g | 860 | |||
12 | B2u | 2654 | 2639 | 30 | B2u | 2609 | |||
13 | B2u | 840 | 835 | -114 | B2u | 949 | |||
14 | B2u | 284 | 282 | -86 | B2u | 369 | |||
15 | B3g | 914 | 909 | -111 | B3g | 1020 | |||
16 | B3u | 2543 | 2528 | 9 | B3u | 2520 | |||
17 | B3u | 1645 | 1636 | 33 | B3u | 1603 | |||
18 | B3u | 1119 | 1112 | -60 | 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.