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 | 3445 | 3143 | 133 | Ag | 3010 | |||
2 | Ag | 1638 | 1495 | 80 | Ag | 1415 | |||
3 | Ag | 1104 | 1007 | -2 | Ag | 1009 | |||
4 | Ag | 794 | 725 | -11 | Ag | 736 | |||
5 | Au | 458 | 418 | 83 | Au | 335 | |||
6 | B1u | 3442 | 3140 | 54 | B1u | 3086 | |||
7 | B1u | 1311 | 1196 | -8 | B1u | 1204 | |||
8 | B1u | 1134 | 1035 | -58 | B1u | 1093 | |||
9 | B2g | 1047 | 955 | -39 | B2g | 994 | |||
10 | B2g | 874 | 797 | -4 | B2g | 801 | |||
11 | B2u | 1581 | 1443 | -5 | B2u | 1448 | |||
12 | B2u | 1206 | 1100 | -4 | B2u | 1104 | |||
13 | B2u | 900 | 821 | -62 | B2u | 883 | |||
14 | B3g | 1692 | 1544 | 19 | B3g | 1525 | |||
15 | B3g | 1421 | 1297 | 7 | B3g | 1290 | |||
16 | B3g | 687 | 627 | -13 | B3g | 640 | |||
17 | B3u | 1008 | 920 | -9 | B3u | 929 | |||
18 | B3u | 420 | 383 | 129 | 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.