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 | Ag | 3507 | 3158 | 148 | Ag | 3010 | |||
2 | Ag | 1651 | 1487 | 72 | Ag | 1415 | |||
3 | Ag | 1116 | 1005 | -4 | Ag | 1009 | |||
4 | Ag | 805 | 725 | -11 | Ag | 736 | |||
5 | Au | 472 | 425 | 90 | Au | 335 | |||
6 | B1u | 3505 | 3156 | 70 | B1u | 3086 | |||
7 | B1u | 1328 | 1195 | -9 | B1u | 1204 | |||
8 | B1u | 1151 | 1037 | -56 | B1u | 1093 | |||
9 | B2g | 1075 | 968 | -26 | B2g | 994 | |||
10 | B2g | 904 | 814 | 13 | B2g | 801 | |||
11 | B2u | 1590 | 1432 | -16 | B2u | 1448 | |||
12 | B2u | 1212 | 1091 | -13 | B2u | 1104 | |||
13 | B2u | 918 | 826 | -57 | B2u | 883 | |||
14 | B3g | 1704 | 1534 | 9 | B3g | 1525 | |||
15 | B3g | 1434 | 1291 | 1 | B3g | 1290 | |||
16 | B3g | 695 | 626 | -14 | B3g | 640 | |||
17 | B3u | 1020 | 919 | -10 | B3u | 929 | |||
18 | B3u | 429 | 387 | 133 | B3u | 254 |
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.