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 | 3180 | 3057 | 39 | Ag | 3018 | |||
2 | Ag | 3060 | 2941 | 11 | Ag | 2930 | |||
3 | Ag | 1822 | 1751 | 32 | Ag | 1719 | |||
4 | Ag | 1444 | 1388 | -36 | Ag | 1424 | |||
5 | Ag | 1384 | 1331 | -35 | Ag | 1366 | |||
6 | Ag | 1286 | 1236 | -38 | Ag | 1274 | |||
7 | Ag | 1005 | 966 | -38 | Ag | 1004 | |||
8 | Ag | 691 | 664 | -21 | Ag | 685 | |||
9 | Ag | 525 | 504 | -110 | Ag | 614 | |||
10 | Ag | 358 | 344 | -25 | Ag | 369 | |||
11 | Au | 3131 | 3010 | 20 | Au | 2990 | |||
12 | Au | 1450 | 1394 | -27 | Au | 1421 | |||
13 | Au | 946 | 909 | -202 | Au | 1111 | |||
14 | Au | 351 | 337 | -2 | Au | 339 | |||
15 | Au | 113 | 109 | ||||||
16 | Au | 51 | 49 | 1 | Au | 48 | |||
17 | Bg | 3131 | 3010 | 32 | Bg | 2978 | |||
18 | Bg | 1455 | 1399 | -25 | Bg | 1424 | |||
19 | Bg | 1067 | 1026 | -83 | Bg | 1109 | |||
20 | Bg | 625 | 601 | 63 | Bg | 538 | |||
21 | Bg | 105 | 101 | -139 | Bg | 240 | |||
22 | Bu | 3181 | 3058 | 47 | Bu | 3011 | |||
23 | Bu | 3059 | 2941 | 15 | Bu | 2926 | |||
24 | Bu | 1824 | 1754 | 36 | Bu | 1718 | |||
25 | Bu | 1444 | 1389 | -32 | Bu | 1421 | |||
26 | Bu | 1373 | 1320 | -33 | Bu | 1353 | |||
27 | Bu | 1131 | 1087 | -24 | Bu | 1111 | |||
28 | Bu | 910 | 875 | -52 | Bu | 927 | |||
29 | Bu | 536 | 515 | -19 | Bu | 534 | |||
30 | Bu | 234 | 225 | -25 | 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.