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 | 3095 | 3071 | 53 | Ag | 3018 | |||
2 | Ag | 2983 | 2960 | 30 | Ag | 2930 | |||
3 | Ag | 1711 | 1697 | -22 | Ag | 1719 | |||
4 | Ag | 1431 | 1420 | -4 | Ag | 1424 | |||
5 | Ag | 1357 | 1346 | -20 | Ag | 1366 | |||
6 | Ag | 1229 | 1219 | -55 | Ag | 1274 | |||
7 | Ag | 981 | 973 | -31 | Ag | 1004 | |||
8 | Ag | 653 | 648 | -37 | Ag | 685 | |||
9 | Ag | 499 | 495 | -119 | Ag | 614 | |||
10 | Ag | 350 | 348 | -21 | Ag | 369 | |||
11 | Au | 3038 | 3015 | 25 | Au | 2990 | |||
12 | Au | 1435 | 1424 | 3 | Au | 1421 | |||
13 | Au | 927 | 920 | -191 | Au | 1111 | |||
14 | Au | 330 | 327 | -12 | Au | 339 | |||
15 | Au | 105 | 104 | ||||||
16 | Au | 50 | 50 | 2 | Au | 48 | |||
17 | Bg | 3038 | 3015 | 37 | Bg | 2978 | |||
18 | Bg | 1440 | 1429 | 5 | Bg | 1424 | |||
19 | Bg | 1032 | 1024 | -85 | Bg | 1109 | |||
20 | Bg | 601 | 597 | 59 | Bg | 538 | |||
21 | Bg | 97 | 97 | -143 | Bg | 240 | |||
22 | Bu | 3095 | 3071 | 60 | Bu | 3011 | |||
23 | Bu | 2983 | 2960 | 34 | Bu | 2926 | |||
24 | Bu | 1717 | 1704 | -14 | Bu | 1718 | |||
25 | Bu | 1432 | 1421 | 0 | Bu | 1421 | |||
26 | Bu | 1353 | 1342 | -11 | Bu | 1353 | |||
27 | Bu | 1100 | 1091 | -20 | Bu | 1111 | |||
28 | Bu | 875 | 868 | -59 | Bu | 927 | |||
29 | Bu | 523 | 519 | -15 | Bu | 534 | |||
30 | Bu | 232 | 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.