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 | 3213 | 3053 | 35 | Ag | 3018 | |||
2 | Ag | 3091 | 2937 | 7 | Ag | 2930 | |||
3 | Ag | 1758 | 1670 | -49 | Ag | 1719 | |||
4 | Ag | 1479 | 1405 | -19 | Ag | 1424 | |||
5 | Ag | 1413 | 1342 | -24 | Ag | 1366 | |||
6 | Ag | 1311 | 1245 | -29 | Ag | 1274 | |||
7 | Ag | 1021 | 970 | -34 | Ag | 1004 | |||
8 | Ag | 704 | 669 | -16 | Ag | 685 | |||
9 | Ag | 533 | 507 | -107 | Ag | 614 | |||
10 | Ag | 366 | 348 | -21 | Ag | 369 | |||
11 | Au | 3175 | 3017 | 27 | Au | 2990 | |||
12 | Au | 1483 | 1410 | -11 | Au | 1421 | |||
13 | Au | 968 | 920 | -191 | Au | 1111 | |||
14 | Au | 348 | 331 | -8 | Au | 339 | |||
15 | Au | 126 | 120 | ||||||
16 | Au | 56 | 53 | 5 | Au | 48 | |||
17 | Bg | 3175 | 3017 | 39 | Bg | 2978 | |||
18 | Bg | 1487 | 1413 | -11 | Bg | 1424 | |||
19 | Bg | 1075 | 1021 | -88 | Bg | 1109 | |||
20 | Bg | 619 | 588 | 50 | Bg | 538 | |||
21 | Bg | 126 | 120 | -120 | Bg | 240 | |||
22 | Bu | 3214 | 3054 | 43 | Bu | 3011 | |||
23 | Bu | 3091 | 2937 | 11 | Bu | 2926 | |||
24 | Bu | 1758 | 1670 | -48 | Bu | 1718 | |||
25 | Bu | 1479 | 1406 | -15 | Bu | 1421 | |||
26 | Bu | 1400 | 1331 | -22 | Bu | 1353 | |||
27 | Bu | 1150 | 1093 | -18 | Bu | 1111 | |||
28 | Bu | 928 | 882 | -45 | Bu | 927 | |||
29 | Bu | 542 | 515 | -19 | Bu | 534 | |||
30 | Bu | 242 | 230 | -20 | 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.