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 | 3231 | 3071 | 9 | A1g | 3062 | |||
2 | A1g | 1014 | 963 | -29 | A1g | 992 | |||
3 | A2g | 1374 | 1306 | -20 | A2g | 1326 | |||
4 | A2u | 673 | 639 | -34 | A2u | 673 | |||
5 | B1u | 3196 | 3037 | -31 | B1u | 3068 | |||
6 | B1u | 1013 | 963 | -47 | B1u | 1010 | |||
7 | B2g | 870 | 827 | -168 | B2g | 995 | |||
8 | B2g | 399 | 379 | -324 | B2g | 703 | |||
9 | B2u | 1450 | 1378 | 68 | B2u | 1310 | |||
10 | B2u | 1187 | 1128 | -22 | B2u | 1150 | |||
11 | E1g | 826 | 785 | -64 | E1g | 849 | |||
12 | E1u | 3222 | 3062 | -1 | E1u | 3063 | |||
13 | E1u | 1516 | 1440 | -46 | E1u | 1486 | |||
14 | E1u | 1065 | 1012 | -26 | E1u | 1038 | |||
15 | E2g | 3206 | 3047 | 0 | E2g | 3047 | |||
16 | E2g | 1646 | 1565 | -31 | E2g | 1596 | |||
17 | E2g | 1208 | 1148 | -30 | E2g | 1178 | |||
18 | E2g | 613 | 583 | -23 | E2g | 606 | |||
19 | E2u | 866 | 822 | -153 | E2u | 975 | |||
20 | E2u | 390 | 370 | -40 | 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.