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 | 3220 | 3055 | 37 | Ag | 3018 | |||
2 | Ag | 3098 | 2938 | 8 | Ag | 2930 | |||
3 | Ag | 1762 | 1671 | -48 | Ag | 1719 | |||
4 | Ag | 1477 | 1401 | -23 | Ag | 1424 | |||
5 | Ag | 1414 | 1342 | -24 | Ag | 1366 | |||
6 | Ag | 1313 | 1246 | -28 | Ag | 1274 | |||
7 | Ag | 1022 | 969 | -35 | Ag | 1004 | |||
8 | Ag | 707 | 670 | -15 | Ag | 685 | |||
9 | Ag | 535 | 507 | -107 | Ag | 614 | |||
10 | Ag | 367 | 348 | -21 | Ag | 369 | |||
11 | Au | 3182 | 3018 | 28 | Au | 2990 | |||
12 | Au | 1483 | 1406 | -15 | Au | 1421 | |||
13 | Au | 969 | 919 | -192 | Au | 1111 | |||
14 | Au | 350 | 332 | -7 | Au | 339 | |||
15 | Au | 127 | 121 | ||||||
16 | Au | 57 | 54 | 6 | Au | 48 | |||
17 | Bg | 3182 | 3018 | 40 | Bg | 2978 | |||
18 | Bg | 1487 | 1410 | -14 | Bg | 1424 | |||
19 | Bg | 1076 | 1021 | -88 | Bg | 1109 | |||
20 | Bg | 621 | 589 | 51 | Bg | 538 | |||
21 | Bg | 127 | 121 | -119 | Bg | 240 | |||
22 | Bu | 3221 | 3055 | 44 | Bu | 3011 | |||
23 | Bu | 3098 | 2938 | 12 | Bu | 2926 | |||
24 | Bu | 1761 | 1671 | -47 | Bu | 1718 | |||
25 | Bu | 1478 | 1402 | -19 | Bu | 1421 | |||
26 | Bu | 1401 | 1329 | -24 | Bu | 1353 | |||
27 | Bu | 1152 | 1093 | -18 | Bu | 1111 | |||
28 | Bu | 931 | 883 | -44 | Bu | 927 | |||
29 | Bu | 543 | 515 | -19 | Bu | 534 | |||
30 | Bu | 243 | 231 | -19 | 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.