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 | 3146 | 2911 | ||||||
2 | Ag | 2166 | 2004 | -945 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1744 | 1614 | -56 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1390 | 1286 | -129 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1267 | 1172 | -203 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1120 | 1037 | -177 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 667 | 618 | -59 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 507 | 469 | ||||||
9 | Ag | 254 | 235 | 98 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1374 | 1271 | 221 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 889 | 823 | -99 | Au | 922 | opb O-H was 14 | ||
12 | Au | 240 | 222 | 53 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 90 | 83 | 14 | Au | 69 | twist was 16 | ||
14 | Bg | 1369 | 1267 | 207 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 917 | 848 | ||||||
16 | Bg | 329 | 304 | 74 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3144 | 2909 | -175 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 2738 | 2533 | -405 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1688 | 1562 | -184 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1681 | 1555 | 101 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1386 | 1282 | -82 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1244 | 1151 | -67 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 735 | 680 | -18 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 599 | 555 | 287 | Bu | 268 | O-H.O was 24 |
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.