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 | 3135 | 3076 | 58 | Ag | 3018 | |||
2 | Ag | 2999 | 2943 | 13 | Ag | 2930 | |||
3 | Ag | 1794 | 1760 | 41 | Ag | 1719 | |||
4 | Ag | 1384 | 1358 | -66 | Ag | 1424 | |||
5 | Ag | 1357 | 1332 | -34 | Ag | 1366 | |||
6 | Ag | 1262 | 1239 | -35 | Ag | 1274 | |||
7 | Ag | 967 | 949 | -55 | Ag | 1004 | |||
8 | Ag | 698 | 685 | 0 | Ag | 685 | |||
9 | Ag | 517 | 508 | -106 | Ag | 614 | |||
10 | Ag | 355 | 348 | -21 | Ag | 369 | |||
11 | Au | 3071 | 3013 | 23 | Au | 2990 | |||
12 | Au | 1383 | 1357 | -64 | Au | 1421 | |||
13 | Au | 890 | 874 | -237 | Au | 1111 | |||
14 | Au | 328 | 322 | -17 | Au | 339 | |||
15 | Au | 98 | 96 | ||||||
16 | Au | 34i | 34i | -82 | Au | 48 | |||
17 | Bg | 3071 | 3014 | 36 | Bg | 2978 | |||
18 | Bg | 1390 | 1364 | -60 | Bg | 1424 | |||
19 | Bg | 1019 | 1000 | -109 | Bg | 1109 | |||
20 | Bg | 602 | 590 | 52 | Bg | 538 | |||
21 | Bg | 48 | 47 | -193 | Bg | 240 | |||
22 | Bu | 3136 | 3077 | 66 | Bu | 3011 | |||
23 | Bu | 2999 | 2943 | 17 | Bu | 2926 | |||
24 | Bu | 1800 | 1766 | 48 | Bu | 1718 | |||
25 | Bu | 1384 | 1358 | -63 | Bu | 1421 | |||
26 | Bu | 1322 | 1297 | -56 | Bu | 1353 | |||
27 | Bu | 1118 | 1097 | -14 | Bu | 1111 | |||
28 | Bu | 899 | 882 | -45 | Bu | 927 | |||
29 | Bu | 519 | 509 | -25 | Bu | 534 | |||
30 | Bu | 234 | 229 | -21 | 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.