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 | 3232 | 3059 | -3 | A1g | 3062 | |||
2 | A1g | 1037 | 982 | -10 | A1g | 992 | |||
3 | A2g | 1399 | 1324 | -2 | A2g | 1326 | |||
4 | A2u | 692 | 655 | -18 | A2u | 673 | |||
5 | B1u | 3197 | 3026 | -42 | B1u | 3068 | |||
6 | B1u | 1031 | 975 | -35 | B1u | 1010 | |||
7 | B2g | 914 | 865 | -130 | B2g | 995 | |||
8 | B2g | 571 | 541 | -162 | B2g | 703 | |||
9 | B2u | 1334 | 1263 | -47 | B2u | 1310 | |||
10 | B2u | 1197 | 1133 | -17 | B2u | 1150 | |||
11 | E1g | 856 | 810 | -39 | E1g | 849 | |||
12 | E1u | 3222 | 3050 | -13 | E1u | 3063 | |||
13 | E1u | 1553 | 1470 | -16 | E1u | 1486 | |||
14 | E1u | 1089 | 1030 | -8 | E1u | 1038 | |||
15 | E2g | 3206 | 3035 | -12 | E2g | 3047 | |||
16 | E2g | 1697 | 1607 | 11 | E2g | 1596 | |||
17 | E2g | 1231 | 1165 | -13 | E2g | 1178 | |||
18 | E2g | 626 | 593 | -13 | E2g | 606 | |||
19 | E2u | 923 | 874 | -101 | E2u | 975 | |||
20 | E2u | 404 | 382 | -28 | 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.