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 | 3190 | 3031 | 13 | Ag | 3018 | |||
2 | Ag | 3076 | 2923 | -7 | Ag | 2930 | |||
3 | Ag | 1614 | 1533 | -186 | Ag | 1719 | |||
4 | Ag | 1533 | 1457 | 33 | Ag | 1424 | |||
5 | Ag | 1473 | 1399 | 33 | Ag | 1366 | |||
6 | Ag | 1330 | 1264 | -10 | Ag | 1274 | |||
7 | Ag | 1051 | 999 | -5 | Ag | 1004 | |||
8 | Ag | 698 | 663 | -22 | Ag | 685 | |||
9 | Ag | 537 | 510 | -104 | Ag | 614 | |||
10 | Ag | 373 | 355 | -14 | Ag | 369 | |||
11 | Au | 3156 | 2998 | 8 | Au | 2990 | |||
12 | Au | 1539 | 1462 | 41 | Au | 1421 | |||
13 | Au | 1033 | 981 | -130 | Au | 1111 | |||
14 | Au | 359 | 341 | 2 | Au | 339 | |||
15 | Au | 121 | 115 | ||||||
16 | Au | 65 | 62 | 14 | Au | 48 | |||
17 | Bg | 3156 | 2998 | 20 | Bg | 2978 | |||
18 | Bg | 1541 | 1464 | 40 | Bg | 1424 | |||
19 | Bg | 1108 | 1052 | -57 | Bg | 1109 | |||
20 | Bg | 625 | 594 | 56 | Bg | 538 | |||
21 | Bg | 121 | 115 | -125 | Bg | 240 | |||
22 | Bu | 3190 | 3031 | 20 | Bu | 3011 | |||
23 | Bu | 3076 | 2923 | -3 | Bu | 2926 | |||
24 | Bu | 1607 | 1527 | -191 | Bu | 1718 | |||
25 | Bu | 1537 | 1461 | 40 | Bu | 1421 | |||
26 | Bu | 1472 | 1399 | 46 | Bu | 1353 | |||
27 | Bu | 1184 | 1125 | 14 | Bu | 1111 | |||
28 | Bu | 955 | 908 | -19 | Bu | 927 | |||
29 | Bu | 550 | 522 | -12 | Bu | 534 | |||
30 | Bu | 245 | 233 | -17 | 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.