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 | 3269 | 3090 | 28 | A1g | 3062 | |||
2 | A1g | 1024 | 968 | -24 | A1g | 992 | |||
3 | A2g | 1403 | 1327 | 1 | A2g | 1326 | |||
4 | A2u | 685 | 647 | -26 | A2u | 673 | |||
5 | B1u | 3232 | 3056 | -12 | B1u | 3068 | |||
6 | B1u | 1018 | 962 | -48 | B1u | 1010 | |||
7 | B2g | 903 | 854 | -141 | B2g | 995 | |||
8 | B2g | 428 | 404 | -299 | B2g | 703 | |||
9 | B2u | 1329 | 1257 | -53 | B2u | 1310 | |||
10 | B2u | 1185 | 1120 | -30 | B2u | 1150 | |||
11 | E1g | 852 | 806 | -43 | E1g | 849 | |||
12 | E1u | 3258 | 3080 | 17 | E1u | 3063 | |||
13 | E1u | 1546 | 1461 | -25 | E1u | 1486 | |||
14 | E1u | 1079 | 1020 | -18 | E1u | 1038 | |||
15 | E2g | 3242 | 3065 | 18 | E2g | 3047 | |||
16 | E2g | 1682 | 1590 | -6 | E2g | 1596 | |||
17 | E2g | 1222 | 1155 | -23 | E2g | 1178 | |||
18 | E2g | 621 | 587 | -19 | E2g | 606 | |||
19 | E2u | 931 | 880 | -95 | E2u | 975 | |||
20 | E2u | 388 | 367 | -43 | 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.