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 | 3104 | 3109 | 99 | Ag | 3010 | |||
2 | Ag | 1365 | 1367 | -48 | Ag | 1415 | |||
3 | Ag | 985 | 987 | -22 | Ag | 1009 | |||
4 | Ag | 726 | 727 | -9 | Ag | 736 | |||
5 | Au | 291 | 292 | -43 | Au | 335 | |||
6 | B1u | 3102 | 3107 | 21 | B1u | 3086 | |||
7 | B1u | 1166 | 1168 | -36 | B1u | 1204 | |||
8 | B1u | 1058 | 1059 | -34 | B1u | 1093 | |||
9 | B2g | 956 | 958 | -36 | B2g | 994 | |||
10 | B2g | 797 | 798 | -3 | B2g | 801 | |||
11 | B2u | 1405 | 1408 | -40 | B2u | 1448 | |||
12 | B2u | 1099 | 1101 | -3 | B2u | 1104 | |||
13 | B2u | 916 | 917 | 34 | B2u | 883 | |||
14 | B3g | 1471 | 1474 | -51 | B3g | 1525 | |||
15 | B3g | 1267 | 1269 | -21 | B3g | 1290 | |||
16 | B3g | 625 | 626 | -14 | B3g | 640 | |||
17 | B3u | 885 | 886 | -43 | B3u | 929 | |||
18 | B3u | 163 | 163 | -91 | 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.