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 | 3208 | 3053 | 35 | Ag | 3018 | |||
2 | Ag | 3083 | 2935 | 5 | Ag | 2930 | |||
3 | Ag | 1831 | 1743 | 24 | Ag | 1719 | |||
4 | Ag | 1460 | 1390 | -34 | Ag | 1424 | |||
5 | Ag | 1410 | 1342 | -24 | Ag | 1366 | |||
6 | Ag | 1302 | 1239 | -35 | Ag | 1274 | |||
7 | Ag | 1018 | 969 | -35 | Ag | 1004 | |||
8 | Ag | 703 | 669 | -16 | Ag | 685 | |||
9 | Ag | 528 | 502 | -112 | Ag | 614 | |||
10 | Ag | 363 | 345 | -24 | Ag | 369 | |||
11 | Au | 3157 | 3004 | 14 | Au | 2990 | |||
12 | Au | 1463 | 1392 | -29 | Au | 1421 | |||
13 | Au | 958 | 912 | -199 | Au | 1111 | |||
14 | Au | 353 | 336 | -3 | Au | 339 | |||
15 | Au | 107 | 102 | ||||||
16 | Au | 46 | 44 | -4 | Au | 48 | |||
17 | Bg | 3157 | 3005 | 27 | Bg | 2978 | |||
18 | Bg | 1469 | 1398 | -26 | Bg | 1424 | |||
19 | Bg | 1068 | 1017 | -92 | Bg | 1109 | |||
20 | Bg | 622 | 592 | 54 | Bg | 538 | |||
21 | Bg | 104 | 99 | -141 | Bg | 240 | |||
22 | Bu | 3208 | 3054 | 43 | Bu | 3011 | |||
23 | Bu | 3083 | 2935 | 9 | Bu | 2926 | |||
24 | Bu | 1829 | 1741 | 23 | Bu | 1718 | |||
25 | Bu | 1461 | 1391 | -30 | Bu | 1421 | |||
26 | Bu | 1396 | 1329 | -24 | Bu | 1353 | |||
27 | Bu | 1144 | 1089 | -22 | Bu | 1111 | |||
28 | Bu | 929 | 884 | -43 | Bu | 927 | |||
29 | Bu | 546 | 519 | -15 | Bu | 534 | |||
30 | Bu | 237 | 225 | -25 | 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.