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 | 3162 | 3162 | 144 | Ag | 3018 | |||
2 | Ag | 3050 | 3050 | 120 | Ag | 2930 | |||
3 | Ag | 1806 | 1806 | 87 | Ag | 1719 | |||
4 | Ag | 1452 | 1452 | 28 | Ag | 1424 | |||
5 | Ag | 1389 | 1389 | 23 | Ag | 1366 | |||
6 | Ag | 1280 | 1280 | 6 | Ag | 1274 | |||
7 | Ag | 1010 | 1010 | 6 | Ag | 1004 | |||
8 | Ag | 683 | 683 | -2 | Ag | 685 | |||
9 | Ag | 523 | 523 | -91 | Ag | 614 | |||
10 | Ag | 360 | 360 | -9 | Ag | 369 | |||
11 | Au | 3111 | 3111 | 121 | Au | 2990 | |||
12 | Au | 1458 | 1458 | 37 | Au | 1421 | |||
13 | Au | 956 | 956 | -155 | Au | 1111 | |||
14 | Au | 353 | 353 | 14 | Au | 339 | |||
15 | Au | 117 | 117 | ||||||
16 | Au | 53 | 53 | 5 | Au | 48 | |||
17 | Bg | 3111 | 3111 | 133 | Bg | 2978 | |||
18 | Bg | 1463 | 1463 | 39 | Bg | 1424 | |||
19 | Bg | 1073 | 1073 | -36 | Bg | 1109 | |||
20 | Bg | 628 | 628 | 90 | Bg | 538 | |||
21 | Bg | 110 | 110 | -130 | Bg | 240 | |||
22 | Bu | 3162 | 3162 | 151 | Bu | 3011 | |||
23 | Bu | 3050 | 3050 | 124 | Bu | 2926 | |||
24 | Bu | 1810 | 1810 | 92 | Bu | 1718 | |||
25 | Bu | 1453 | 1453 | 32 | Bu | 1421 | |||
26 | Bu | 1382 | 1382 | 29 | Bu | 1353 | |||
27 | Bu | 1132 | 1132 | 21 | Bu | 1111 | |||
28 | Bu | 905 | 905 | -22 | Bu | 927 | |||
29 | Bu | 538 | 538 | 4 | Bu | 534 | |||
30 | Bu | 237 | 237 | -13 | 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.