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 | 3475 | 3475 | 480 | A1g | 2995 | |||
2 | A1g | 1112 | 1112 | 110 | A1g | 1002 | |||
3 | A2u | 3437 | 3437 | 459 | A2u | 2978 | |||
4 | A2u | 1153 | 1153 | 314 | A2u | 839 | |||
5 | Eg | 1265 | 1265 | 182 | Eg | 1083 | |||
6 | Eg | 1011 | 1011 | 99 | Eg | 912 | |||
7 | Eu | 1280 | 1280 | 129 | Eu | 1151 | |||
8 | Eu | 690 | 690 | 73 | Eu | 617 | |||
9 | T1g | 1256 | 1256 | 126 | T1g | 1130 | |||
10 | T1u | 3457 | 3457 | 479 | T1u | 2978 | |||
11 | T1u | 1403 | 1403 | 173 | T1u | 1230 | |||
12 | T1u | 952 | 952 | 99 | T1u | 853 | |||
13 | T2g | 3447 | 3447 | 477 | T2g | 2970 | |||
14 | T2g | 1398 | 1398 | 216 | T2g | 1182 | |||
15 | T2g | 941 | 941 | 120 | T2g | 821 | |||
16 | T2g | 771 | 771 | 106 | T2g | 665 | |||
17 | T2u | 1249 | 1249 | 213 | T2u | 1036 | |||
18 | T2u | 957 | 957 | 128 | 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.