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 | 3289 | 2988 | -30 | Ag | 3018 | |||
2 | Ag | 3189 | 2897 | -33 | Ag | 2930 | |||
3 | Ag | 2021 | 1836 | 117 | Ag | 1719 | |||
4 | Ag | 1578 | 1433 | 9 | Ag | 1424 | |||
5 | Ag | 1534 | 1394 | 28 | Ag | 1366 | |||
6 | Ag | 1409 | 1280 | 6 | Ag | 1274 | |||
7 | Ag | 1106 | 1005 | 1 | Ag | 1004 | |||
8 | Ag | 746 | 678 | -7 | Ag | 685 | |||
9 | Ag | 576 | 523 | -91 | Ag | 614 | |||
10 | Ag | 387 | 352 | -17 | Ag | 369 | |||
11 | Au | 3252 | 2954 | -36 | Au | 2990 | |||
12 | Au | 1582 | 1437 | 16 | Au | 1421 | |||
13 | Au | 1057 | 960 | -151 | Au | 1111 | |||
14 | Au | 393 | 357 | 18 | Au | 339 | |||
15 | Au | 133 | 120 | ||||||
16 | Au | 56 | 51 | 3 | Au | 48 | |||
17 | Bg | 3251 | 2954 | -24 | Bg | 2978 | |||
18 | Bg | 1586 | 1440 | 16 | Bg | 1424 | |||
19 | Bg | 1179 | 1071 | -38 | Bg | 1109 | |||
20 | Bg | 681 | 619 | 81 | Bg | 538 | |||
21 | Bg | 132 | 120 | -120 | Bg | 240 | |||
22 | Bu | 3290 | 2989 | -22 | Bu | 3011 | |||
23 | Bu | 3188 | 2896 | -30 | Bu | 2926 | |||
24 | Bu | 1996 | 1813 | 95 | Bu | 1718 | |||
25 | Bu | 1578 | 1434 | 13 | Bu | 1421 | |||
26 | Bu | 1520 | 1381 | 28 | Bu | 1353 | |||
27 | Bu | 1228 | 1116 | 5 | Bu | 1111 | |||
28 | Bu | 984 | 894 | -33 | Bu | 927 | |||
29 | Bu | 589 | 535 | 1 | Bu | 534 | |||
30 | Bu | 257 | 234 | -16 | 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.