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 | 3492 | 3117 | 99 | Ag | 3018 | |||
2 | Ag | 3305 | 2949 | 19 | Ag | 2930 | |||
3 | Ag | 1812 | 1617 | -102 | Ag | 1719 | |||
4 | Ag | 1650 | 1472 | 48 | Ag | 1424 | |||
5 | Ag | 1527 | 1363 | -3 | Ag | 1366 | |||
6 | Ag | 1276 | 1139 | -135 | Ag | 1274 | |||
7 | Ag | 1057 | 944 | -60 | Ag | 1004 | |||
8 | Ag | 679 | 606 | -79 | Ag | 685 | |||
9 | Ag | 514 | 459 | -155 | Ag | 614 | |||
10 | Ag | 327 | 292 | -77 | Ag | 369 | |||
11 | Au | 3465 | 3092 | 102 | Au | 2990 | |||
12 | Au | 1649 | 1471 | 50 | Au | 1421 | |||
13 | Au | 1048 | 935 | -176 | Au | 1111 | |||
14 | Au | 333 | 297 | -42 | Au | 339 | |||
15 | Au | 83 | 74 | ||||||
16 | Au | 10i | 8i | -56 | Au | 48 | |||
17 | Bg | 3465 | 3092 | 114 | Bg | 2978 | |||
18 | Bg | 1651 | 1473 | 49 | Bg | 1424 | |||
19 | Bg | 1110 | 990 | -119 | Bg | 1109 | |||
20 | Bg | 608 | 542 | 4 | Bg | 538 | |||
21 | Bg | 50 | 45 | -195 | Bg | 240 | |||
22 | Bu | 3492 | 3117 | 106 | Bu | 3011 | |||
23 | Bu | 3304 | 2949 | 23 | Bu | 2926 | |||
24 | Bu | 1814 | 1618 | -100 | Bu | 1718 | |||
25 | Bu | 1651 | 1473 | 52 | Bu | 1421 | |||
26 | Bu | 1525 | 1361 | 8 | Bu | 1353 | |||
27 | Bu | 1161 | 1036 | -75 | Bu | 1111 | |||
28 | Bu | 958 | 855 | -72 | Bu | 927 | |||
29 | Bu | 513 | 458 | -76 | Bu | 534 | |||
30 | Bu | 192 | 172 | -78 | 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.