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 | 3181 | 3060 | 42 | Ag | 3018 | |||
2 | Ag | 3062 | 2945 | 15 | Ag | 2930 | |||
3 | Ag | 1718 | 1653 | -66 | Ag | 1719 | |||
4 | Ag | 1499 | 1442 | 18 | Ag | 1424 | |||
5 | Ag | 1445 | 1390 | 24 | Ag | 1366 | |||
6 | Ag | 1307 | 1257 | -17 | Ag | 1274 | |||
7 | Ag | 1043 | 1004 | -0 | Ag | 1004 | |||
8 | Ag | 696 | 670 | -15 | Ag | 685 | |||
9 | Ag | 537 | 517 | -97 | Ag | 614 | |||
10 | Ag | 372 | 358 | -11 | Ag | 369 | |||
11 | Au | 3124 | 3005 | 15 | Au | 2990 | |||
12 | Au | 1504 | 1447 | 26 | Au | 1421 | |||
13 | Au | 1006 | 968 | -143 | Au | 1111 | |||
14 | Au | 364 | 350 | 11 | Au | 339 | |||
15 | Au | 111 | 107 | ||||||
16 | Au | 58 | 56 | 8 | Au | 48 | |||
17 | Bg | 3124 | 3006 | 28 | Bg | 2978 | |||
18 | Bg | 1509 | 1451 | 27 | Bg | 1424 | |||
19 | Bg | 1097 | 1056 | -53 | Bg | 1109 | |||
20 | Bg | 641 | 617 | 79 | Bg | 538 | |||
21 | Bg | 101 | 97 | -143 | Bg | 240 | |||
22 | Bu | 3181 | 3060 | 49 | Bu | 3011 | |||
23 | Bu | 3062 | 2945 | 19 | Bu | 2926 | |||
24 | Bu | 1714 | 1649 | -69 | Bu | 1718 | |||
25 | Bu | 1502 | 1445 | 24 | Bu | 1421 | |||
26 | Bu | 1443 | 1388 | 35 | Bu | 1353 | |||
27 | Bu | 1170 | 1126 | 15 | Bu | 1111 | |||
28 | Bu | 948 | 912 | -15 | Bu | 927 | |||
29 | Bu | 549 | 529 | -5 | Bu | 534 | |||
30 | Bu | 246 | 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.