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 | 3250 | 3064 | 2 | A1g | 3062 | |||
2 | A1g | 1028 | 969 | -23 | A1g | 992 | |||
3 | A2g | 1391 | 1312 | -14 | A2g | 1326 | |||
4 | A2u | 686 | 647 | -26 | A2u | 673 | |||
5 | B1u | 3216 | 3033 | -35 | B1u | 3068 | |||
6 | B1u | 1023 | 965 | -45 | B1u | 1010 | |||
7 | B2g | 899 | 848 | -147 | B2g | 995 | |||
8 | B2g | 506 | 477 | -226 | B2g | 703 | |||
9 | B2u | 1464 | 1381 | 71 | B2u | 1310 | |||
10 | B2u | 1209 | 1141 | -9 | B2u | 1150 | |||
11 | E1g | 845 | 797 | -52 | E1g | 849 | |||
12 | E1u | 3241 | 3056 | -7 | E1u | 3063 | |||
13 | E1u | 1539 | 1452 | -34 | E1u | 1486 | |||
14 | E1u | 1084 | 1022 | -16 | E1u | 1038 | |||
15 | E2g | 3226 | 3042 | -5 | E2g | 3047 | |||
16 | E2g | 1672 | 1577 | -19 | E2g | 1596 | |||
17 | E2g | 1230 | 1160 | -18 | E2g | 1178 | |||
18 | E2g | 620 | 585 | -21 | E2g | 606 | |||
19 | E2u | 895 | 844 | -131 | E2u | 975 | |||
20 | E2u | 397 | 375 | -35 | 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.