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 | 3271 | 3063 | 45 | Ag | 3018 | |||
2 | Ag | 3142 | 2943 | 13 | Ag | 2930 | |||
3 | Ag | 1764 | 1652 | -67 | Ag | 1719 | |||
4 | Ag | 1516 | 1420 | -4 | Ag | 1424 | |||
5 | Ag | 1446 | 1354 | -12 | Ag | 1366 | |||
6 | Ag | 1341 | 1256 | -18 | Ag | 1274 | |||
7 | Ag | 1038 | 972 | -32 | Ag | 1004 | |||
8 | Ag | 713 | 668 | -17 | Ag | 685 | |||
9 | Ag | 536 | 502 | -112 | Ag | 614 | |||
10 | Ag | 369 | 345 | -24 | Ag | 369 | |||
11 | Au | 3232 | 3027 | 37 | Au | 2990 | |||
12 | Au | 1521 | 1424 | 3 | Au | 1421 | |||
13 | Au | 991 | 928 | -183 | Au | 1111 | |||
14 | Au | 347 | 325 | -14 | Au | 339 | |||
15 | Au | 120 | 113 | ||||||
16 | Au | 60 | 56 | 8 | Au | 48 | |||
17 | Bg | 3232 | 3027 | 49 | Bg | 2978 | |||
18 | Bg | 1524 | 1427 | 3 | Bg | 1424 | |||
19 | Bg | 1088 | 1019 | -90 | Bg | 1109 | |||
20 | Bg | 621 | 581 | 43 | Bg | 538 | |||
21 | Bg | 119 | 111 | -129 | Bg | 240 | |||
22 | Bu | 3271 | 3063 | 52 | Bu | 3011 | |||
23 | Bu | 3143 | 2943 | 17 | Bu | 2926 | |||
24 | Bu | 1760 | 1649 | -69 | Bu | 1718 | |||
25 | Bu | 1517 | 1420 | -1 | Bu | 1421 | |||
26 | Bu | 1436 | 1345 | -8 | Bu | 1353 | |||
27 | Bu | 1170 | 1095 | -16 | Bu | 1111 | |||
28 | Bu | 944 | 884 | -43 | Bu | 927 | |||
29 | Bu | 543 | 508 | -26 | Bu | 534 | |||
30 | Bu | 243 | 227 | -23 | 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.