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 | 3109 | 3071 | 53 | Ag | 3018 | |||
2 | Ag | 2981 | 2944 | 14 | Ag | 2930 | |||
3 | Ag | 1778 | 1756 | 37 | Ag | 1719 | |||
4 | Ag | 1369 | 1352 | -72 | Ag | 1424 | |||
5 | Ag | 1341 | 1324 | -42 | Ag | 1366 | |||
6 | Ag | 1250 | 1235 | -39 | Ag | 1274 | |||
7 | Ag | 965 | 953 | -51 | Ag | 1004 | |||
8 | Ag | 694 | 686 | 1 | Ag | 685 | |||
9 | Ag | 518 | 511 | -103 | Ag | 614 | |||
10 | Ag | 356 | 352 | -17 | Ag | 369 | |||
11 | Au | 3046 | 3008 | 18 | Au | 2990 | |||
12 | Au | 1364 | 1347 | -74 | Au | 1421 | |||
13 | Au | 887 | 876 | -235 | Au | 1111 | |||
14 | Au | 332 | 328 | -11 | Au | 339 | |||
15 | Au | 96 | 95 | ||||||
16 | Au | 34i | 34i | -82 | Au | 48 | |||
17 | Bg | 3046 | 3009 | 31 | Bg | 2978 | |||
18 | Bg | 1372 | 1355 | -69 | Bg | 1424 | |||
19 | Bg | 1021 | 1009 | -100 | Bg | 1109 | |||
20 | Bg | 604 | 597 | 59 | Bg | 538 | |||
21 | Bg | 50 | 49 | -191 | Bg | 240 | |||
22 | Bu | 3110 | 3072 | 61 | Bu | 3011 | |||
23 | Bu | 2981 | 2944 | 18 | Bu | 2926 | |||
24 | Bu | 1786 | 1764 | 46 | Bu | 1718 | |||
25 | Bu | 1370 | 1354 | -67 | Bu | 1421 | |||
26 | Bu | 1310 | 1293 | -60 | Bu | 1353 | |||
27 | Bu | 1114 | 1100 | -11 | Bu | 1111 | |||
28 | Bu | 896 | 885 | -42 | Bu | 927 | |||
29 | Bu | 525 | 518 | -16 | Bu | 534 | |||
30 | Bu | 237 | 234 | -16 | Bu | 250 |
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.