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 | 3240 | 3074 | 12 | A1g | 3062 | |||
2 | A1g | 1015 | 963 | -29 | A1g | 992 | |||
3 | A2g | 1367 | 1297 | -29 | A2g | 1326 | |||
4 | A2u | 678 | 643 | -30 | A2u | 673 | |||
5 | B1u | 3204 | 3039 | -29 | B1u | 3068 | |||
6 | B1u | 1009 | 957 | -53 | B1u | 1010 | |||
7 | B2g | 903 | 856 | -139 | B2g | 995 | |||
8 | B2g | 412 | 391 | -312 | B2g | 703 | |||
9 | B2u | 1451 | 1377 | 67 | B2u | 1310 | |||
10 | B2u | 1173 | 1112 | -38 | B2u | 1150 | |||
11 | E1g | 842 | 799 | -50 | E1g | 849 | |||
12 | E1u | 3230 | 3064 | 1 | E1u | 3063 | |||
13 | E1u | 1509 | 1431 | -55 | E1u | 1486 | |||
14 | E1u | 1063 | 1009 | -29 | E1u | 1038 | |||
15 | E2g | 3215 | 3049 | 2 | E2g | 3047 | |||
16 | E2g | 1645 | 1561 | -35 | E2g | 1596 | |||
17 | E2g | 1199 | 1137 | -41 | E2g | 1178 | |||
18 | E2g | 610 | 579 | -27 | E2g | 606 | |||
19 | E2u | 908 | 862 | -113 | E2u | 975 | |||
20 | E2u | 389 | 369 | -41 | 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.