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 | 3171 | 2806 | -198 | Ag | 3004 | |||
2 | Ag | 1460 | 1292 | -151 | Ag | 1443 | |||
3 | Ag | 1157 | 1024 | -121 | Ag | 1145 | |||
4 | Ag | 1006 | 890 | -207 | Ag | 1097 | |||
5 | Ag | 592 | 524 | -99 | Ag | 623 | |||
6 | Ag | 313 | 277 | -84 | Ag | 361 | |||
7 | Au | 1418 | 1255 | -76 | Au | 1331 | |||
8 | Au | 1228 | 1087 | -57 | Au | 1144 | |||
9 | Au | 156 | 138 | -72 | Au | 210 | |||
10 | Au | 24 | 21 | -61 | Au | 82 | |||
11 | Bg | 1464 | 1295 | -67 | Bg | 1362 | |||
12 | Bg | 1221 | 1081 | -2 | Bg | 1083 | |||
13 | Bg | 437 | 387 | -92 | Bg | 479 | |||
14 | Bu | 3181 | 2815 | -180 | Bu | 2995 | |||
15 | Bu | 1330 | 1177 | -132 | Bu | 1309 | |||
16 | Bu | 1175 | 1040 | -88 | Bu | 1127 | |||
17 | Bu | 500 | 443 | -99 | Bu | 542 | |||
18 | Bu | 384 | 340 | -73 | Bu | 413 |
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.