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 | 3351 | 3010 | -8 | Ag | 3018 | |||
2 | Ag | 3247 | 2916 | -14 | Ag | 2930 | |||
3 | Ag | 2022 | 1816 | 97 | Ag | 1719 | |||
4 | Ag | 1590 | 1428 | 4 | Ag | 1424 | |||
5 | Ag | 1554 | 1395 | 29 | Ag | 1366 | |||
6 | Ag | 1422 | 1277 | 3 | Ag | 1274 | |||
7 | Ag | 1109 | 996 | -8 | Ag | 1004 | |||
8 | Ag | 750 | 673 | -12 | Ag | 685 | |||
9 | Ag | 566 | 508 | -106 | Ag | 614 | |||
10 | Ag | 378 | 339 | -30 | Ag | 369 | |||
11 | Au | 3322 | 2983 | -7 | Au | 2990 | |||
12 | Au | 1596 | 1433 | 12 | Au | 1421 | |||
13 | Au | 1068 | 959 | -152 | Au | 1111 | |||
14 | Au | 392 | 352 | 13 | Au | 339 | |||
15 | Au | 134 | 120 | ||||||
16 | Au | 55 | 50 | 2 | Au | 48 | |||
17 | Bg | 3321 | 2983 | 5 | Bg | 2978 | |||
18 | Bg | 1599 | 1436 | 12 | Bg | 1424 | |||
19 | Bg | 1180 | 1059 | -50 | Bg | 1109 | |||
20 | Bg | 676 | 607 | 69 | Bg | 538 | |||
21 | Bg | 134 | 120 | -120 | Bg | 240 | |||
22 | Bu | 3352 | 3010 | -1 | Bu | 3011 | |||
23 | Bu | 3247 | 2916 | -10 | Bu | 2926 | |||
24 | Bu | 1989 | 1786 | 68 | Bu | 1718 | |||
25 | Bu | 1589 | 1427 | 6 | Bu | 1421 | |||
26 | Bu | 1536 | 1379 | 26 | Bu | 1353 | |||
27 | Bu | 1226 | 1101 | -10 | Bu | 1111 | |||
28 | Bu | 994 | 892 | -35 | Bu | 927 | |||
29 | Bu | 575 | 516 | -18 | Bu | 534 | |||
30 | Bu | 247 | 222 | -28 | 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.