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 | 3077 | 2944 | -3 | Ag | 2947 | renumbered from paper | ||
2 | Ag | 2101 | 2010 | -244 | Ag | 2254 | |||
3 | Ag | 1552 | 1485 | 63 | Ag | 1422 | |||
4 | Ag | 1428 | 1367 | 39 | Ag | 1328 | |||
5 | Ag | 1034 | 990 | -33 | Ag | 1023 | |||
6 | Ag | 961 | 919 | 110 | Ag | 809 | |||
7 | Ag | 483 | 462 | -46 | Ag | 508 | |||
8 | Ag | 195 | 187 | 0 | Ag | 187 | |||
9 | Au | 3141 | 3005 | 20 | Au | 2985 | |||
10 | Au | 1247 | 1193 | -4 | Au | 1197 | |||
11 | Au | 799 | 765 | 5 | Au | 760 | |||
12 | Au | 336 | 321 | -36 | Au | 357 | from gauche form | ||
13 | Au | 75 | 72 | Au | |||||
14 | Bg | 3121 | 2986 | 4 | Bg | 2982 | |||
15 | Bg | 1355 | 1296 | 70 | Bg | 1226 | |||
16 | Bg | 1095 | 1048 | 97 | Bg | 951 | |||
17 | Bg | 290 | 277 | -110 | Bg | 387 | |||
18 | Bu | 3086 | 2952 | -13 | Bu | 2965 | |||
19 | Bu | 2105 | 2014 | -241 | Bu | 2255 | |||
20 | Bu | 1557 | 1490 | 65 | Bu | 1425 | |||
21 | Bu | 1352 | 1294 | 24 | Bu | 1270 | |||
22 | Bu | 916 | 877 | -40 | Bu | 917 | |||
23 | Bu | 468 | 448 | -78 | Bu | 526 | |||
24 | Bu | 118 | 113 | Bu |
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.