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 | 3259 | 3059 | -3 | A1g | 3062 | |||
2 | A1g | 1041 | 977 | -15 | A1g | 992 | |||
3 | A2g | 1405 | 1318 | -8 | A2g | 1326 | |||
4 | A2u | 694 | 651 | -22 | A2u | 673 | |||
5 | B1u | 3224 | 3026 | -42 | B1u | 3068 | |||
6 | B1u | 1029 | 966 | -44 | B1u | 1010 | |||
7 | B2g | 911 | 856 | -139 | B2g | 995 | |||
8 | B2g | 548 | 515 | -188 | B2g | 703 | |||
9 | B2u | 1331 | 1249 | -61 | B2u | 1310 | |||
10 | B2u | 1199 | 1126 | -24 | B2u | 1150 | |||
11 | E1g | 858 | 805 | -44 | E1g | 849 | |||
12 | E1u | 3249 | 3050 | -13 | E1u | 3063 | |||
13 | E1u | 1559 | 1463 | -23 | E1u | 1486 | |||
14 | E1u | 1092 | 1025 | -13 | E1u | 1038 | |||
15 | E2g | 3233 | 3035 | -12 | E2g | 3047 | |||
16 | E2g | 1701 | 1596 | 0 | E2g | 1596 | |||
17 | E2g | 1236 | 1160 | -18 | E2g | 1178 | |||
18 | E2g | 628 | 590 | -16 | E2g | 606 | |||
19 | E2u | 920 | 863 | -112 | E2u | 975 | |||
20 | E2u | 403 | 379 | -31 | 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.