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 | 3197 | 3121 | 34 | Ag | 3087 | |||
2 | Ag | 3097 | 3022 | 19 | Ag | 3003 | |||
3 | Ag | 3081 | 3007 | 15 | Ag | 2992 | |||
4 | Ag | 1655 | 1615 | -15 | Ag | 1630 | |||
5 | Ag | 1494 | 1458 | 20 | Ag | 1438 | |||
6 | Ag | 1317 | 1286 | 6 | Ag | 1280 | |||
7 | Ag | 1232 | 1202 | 6 | Ag | 1196 | |||
8 | Ag | 887 | 866 | -28 | Ag | 894 | |||
9 | Ag | 508 | 496 | -16 | Ag | 512 | |||
10 | Au | 982 | 959 | -54 | Au | 1013 | |||
11 | Au | 811 | 792 | -116 | Au | 908 | |||
12 | Au | 479 | 468 | -54 | Au | 522 | |||
13 | Au | 132 | 129 | -33 | Au | 162 | |||
14 | Bg | 935 | 913 | -63 | Bg | 976 | |||
15 | Bg | 814 | 794 | -118 | Bg | 912 | |||
16 | Bg | 669 | 653 | -117 | Bg | 770 | |||
17 | Bu | 3198 | 3122 | 21 | Bu | 3101 | |||
18 | Bu | 3100 | 3026 | -29 | Bu | 3055 | |||
19 | Bu | 3084 | 3010 | 26 | Bu | 2984 | |||
20 | Bu | 1596 | 1558 | -38 | Bu | 1596 | |||
21 | Bu | 1414 | 1380 | -1 | Bu | 1381 | |||
22 | Bu | 1330 | 1298 | 4 | Bu | 1294 | |||
23 | Bu | 1011 | 987 | -3 | Bu | 990 | |||
24 | Bu | 291 | 284 | -17 | Bu | 301 |
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.