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 | 3202 | 3158 | 148 | Ag | 3010 | |||
2 | Ag | 1299 | 1281 | -134 | Ag | 1415 | |||
3 | Ag | 946 | 933 | -76 | Ag | 1009 | |||
4 | Ag | 725 | 715 | -21 | Ag | 736 | |||
5 | Au | 276 | 272 | -63 | Au | 335 | |||
6 | B1u | 3200 | 3156 | 70 | B1u | 3086 | |||
7 | B1u | 1147 | 1131 | -73 | B1u | 1204 | |||
8 | B1u | 1021 | 1006 | -87 | B1u | 1093 | |||
9 | B2g | 969 | 956 | -38 | B2g | 994 | |||
10 | B2g | 790 | 779 | -22 | B2g | 801 | |||
11 | B2u | 1404 | 1385 | -63 | B2u | 1448 | |||
12 | B2u | 1068 | 1053 | -51 | B2u | 1104 | |||
13 | B2u | 819 | 808 | -75 | B2u | 883 | |||
14 | B3g | 1426 | 1406 | -119 | B3g | 1525 | |||
15 | B3g | 1278 | 1260 | -30 | B3g | 1290 | |||
16 | B3g | 624 | 615 | -25 | B3g | 640 | |||
17 | B3u | 909 | 896 | -33 | B3u | 929 | |||
18 | B3u | 78 | 77 | -177 | 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.