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 | 2555 | 2524 | -6 | Ag | 2530 | |||
2 | Ag | 2156 | 2129 | 41 | Ag | 2088 | |||
3 | Ag | 1127 | 1113 | -70 | Ag | 1183 | |||
4 | Ag | 819 | 809 | 19 | Ag | 790 | |||
5 | Au | 834 | 824 | -9 | Au | 833 | |||
6 | B1g | 2638 | 2605 | 9 | B1g | 2596 | |||
7 | B1g | 897 | 886 | -29 | B1g | 915 | |||
8 | B1u | 2031 | 2006 | 76 | B1u | 1930 | |||
9 | B1u | 934 | 923 | -50 | B1u | 973 | |||
10 | B2g | 1878 | 1855 | 95 | B2g | 1760 | |||
11 | B2g | 885 | 874 | 14 | B2g | 860 | |||
12 | B2u | 2652 | 2619 | 10 | B2u | 2609 | |||
13 | B2u | 820 | 809 | -140 | B2u | 949 | |||
14 | B2u | 271 | 268 | -101 | B2u | 369 | |||
15 | B3g | 893 | 882 | -138 | B3g | 1020 | |||
16 | B3u | 2544 | 2513 | -7 | B3u | 2520 | |||
17 | B3u | 1679 | 1658 | 55 | B3u | 1603 | |||
18 | B3u | 1125 | 1111 | -61 | 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.