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 | A1g | 3105 | 3031 | 36 | A1g | 2995 | |||
2 | A1g | 964 | 941 | -61 | A1g | 1002 | |||
3 | A2u | 3056 | 2982 | 4 | A2u | 2978 | |||
4 | A2u | 961 | 938 | 99 | A2u | 839 | |||
5 | Eg | 1098 | 1072 | -11 | Eg | 1083 | |||
6 | Eg | 908 | 886 | -26 | Eg | 912 | |||
7 | Eu | 920 | 898 | -253 | Eu | 1151 | |||
8 | Eu | 307 | 300 | -317 | Eu | 617 | |||
9 | T1g | 1095 | 1069 | -61 | T1g | 1130 | |||
10 | T1u | 3078 | 3004 | 26 | T1u | 2978 | |||
11 | T1u | 1239 | 1210 | -20 | T1u | 1230 | |||
12 | T1u | 822 | 803 | -50 | T1u | 853 | |||
13 | T2g | 3066 | 2993 | 23 | T2g | 2970 | |||
14 | T2g | 1110 | 1083 | -99 | T2g | 1182 | |||
15 | T2g | 776 | 757 | -64 | T2g | 821 | |||
16 | T2g | 589 | 575 | -90 | T2g | 665 | |||
17 | T2u | 1019 | 995 | -41 | T2u | 1036 | |||
18 | T2u | 808 | 788 | -41 | T2u | 829 |
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.