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 | 3022 | 2829 | -233 | A1g | 3062 | |||
2 | A1g | 1193 | 1117 | 125 | A1g | 992 | |||
3 | A2g | 1678 | 1571 | 245 | A2g | 1326 | |||
4 | A2u | 955 | 894 | 221 | A2u | 673 | |||
5 | B1u | 2991 | 2800 | -268 | B1u | 3068 | |||
6 | B1u | 927 | 868 | -142 | B1u | 1010 | |||
7 | B2g | 1483 | 1388 | 393 | B2g | 995 | |||
8 | B2g | 684 | 640 | -63 | B2g | 703 | |||
9 | B2u | 2131 | 1994 | 684 | B2u | 1310 | |||
10 | B2u | 1543 | 1445 | 295 | B2u | 1150 | |||
11 | E1g | 1129 | 1057 | 208 | E1g | 849 | |||
12 | E1u | 3016 | 2823 | -240 | E1u | 3063 | |||
13 | E1u | 1847 | 1729 | 243 | E1u | 1486 | |||
14 | E1u | 1229 | 1150 | 112 | E1u | 1038 | |||
15 | E2g | 3007 | 2814 | -233 | E2g | 3047 | |||
16 | E2g | 2072 | 1940 | 344 | E2g | 1596 | |||
17 | E2g | 1461 | 1368 | 190 | E2g | 1178 | |||
18 | E2g | 684 | 640 | 34 | E2g | 606 | |||
19 | E2u | 1389 | 1300 | 325 | E2u | 975 | |||
20 | E2u | 441 | 412 | 2 | E2u | 410 |
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.