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 | 3237 | 3077 | 59 | Ag | 3018 | |||
2 | Ag | 3105 | 2951 | 21 | Ag | 2930 | |||
3 | Ag | 1765 | 1678 | -41 | Ag | 1719 | |||
4 | Ag | 1455 | 1383 | -41 | Ag | 1424 | |||
5 | Ag | 1405 | 1335 | -31 | Ag | 1366 | |||
6 | Ag | 1313 | 1248 | -26 | Ag | 1274 | |||
7 | Ag | 1013 | 963 | -41 | Ag | 1004 | |||
8 | Ag | 708 | 673 | -12 | Ag | 685 | |||
9 | Ag | 534 | 507 | -107 | Ag | 614 | |||
10 | Ag | 367 | 348 | -21 | Ag | 369 | |||
11 | Au | 3200 | 3041 | 51 | Au | 2990 | |||
12 | Au | 1464 | 1391 | -30 | Au | 1421 | |||
13 | Au | 959 | 911 | -200 | Au | 1111 | |||
14 | Au | 352 | 335 | -4 | Au | 339 | |||
15 | Au | 129 | 123 | ||||||
16 | Au | 64 | 61 | 13 | Au | 48 | |||
17 | Bg | 3200 | 3041 | 63 | Bg | 2978 | |||
18 | Bg | 1469 | 1396 | -28 | Bg | 1424 | |||
19 | Bg | 1068 | 1015 | -94 | Bg | 1109 | |||
20 | Bg | 626 | 595 | 57 | Bg | 538 | |||
21 | Bg | 125 | 119 | -121 | Bg | 240 | |||
22 | Bu | 3238 | 3077 | 66 | Bu | 3011 | |||
23 | Bu | 3105 | 2951 | 25 | Bu | 2926 | |||
24 | Bu | 1763 | 1676 | -42 | Bu | 1718 | |||
25 | Bu | 1455 | 1383 | -38 | Bu | 1421 | |||
26 | Bu | 1384 | 1315 | -38 | Bu | 1353 | |||
27 | Bu | 1146 | 1089 | -22 | Bu | 1111 | |||
28 | Bu | 928 | 882 | -45 | Bu | 927 | |||
29 | Bu | 537 | 510 | -24 | Bu | 534 | |||
30 | Bu | 242 | 230 | -20 | 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.