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 | 3052 | 34 | Ag | 3018 | |||
2 | Ag | 3067 | 2943 | 13 | Ag | 2930 | |||
3 | Ag | 1786 | 1714 | -5 | Ag | 1719 | |||
4 | Ag | 1496 | 1435 | 11 | Ag | 1424 | |||
5 | Ag | 1421 | 1363 | -3 | Ag | 1366 | |||
6 | Ag | 1293 | 1241 | -33 | Ag | 1274 | |||
7 | Ag | 1022 | 980 | -24 | Ag | 1004 | |||
8 | Ag | 683 | 655 | -30 | Ag | 685 | |||
9 | Ag | 519 | 498 | -116 | Ag | 614 | |||
10 | Ag | 352 | 338 | -31 | Ag | 369 | |||
11 | Au | 3129 | 3002 | 12 | Au | 2990 | |||
12 | Au | 1499 | 1438 | 17 | Au | 1421 | |||
13 | Au | 967 | 927 | -184 | Au | 1111 | |||
14 | Au | 337 | 323 | -16 | Au | 339 | |||
15 | Au | 112 | 108 | ||||||
16 | Au | 59 | 57 | 9 | Au | 48 | |||
17 | Bg | 3130 | 3002 | 24 | Bg | 2978 | |||
18 | Bg | 1504 | 1443 | 19 | Bg | 1424 | |||
19 | Bg | 1074 | 1031 | -78 | Bg | 1109 | |||
20 | Bg | 617 | 592 | 54 | Bg | 538 | |||
21 | Bg | 108 | 104 | -136 | Bg | 240 | |||
22 | Bu | 3182 | 3052 | 41 | Bu | 3011 | |||
23 | Bu | 3067 | 2943 | 17 | Bu | 2926 | |||
24 | Bu | 1788 | 1715 | -3 | Bu | 1718 | |||
25 | Bu | 1497 | 1436 | 15 | Bu | 1421 | |||
26 | Bu | 1416 | 1358 | 5 | Bu | 1353 | |||
27 | Bu | 1143 | 1097 | -14 | Bu | 1111 | |||
28 | Bu | 914 | 877 | -50 | Bu | 927 | |||
29 | Bu | 528 | 507 | -27 | Bu | 534 | |||
30 | Bu | 227 | 217 | -33 | 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.