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 | 3826 | 3457 | ||||||
2 | Ag | 3312 | 2992 | 43 | Ag | 2949 | C-H was 2 | ||
3 | Ag | 1901 | 1718 | 48 | Ag | 1670 | C=O was 3 | ||
4 | Ag | 1553 | 1403 | -12 | Ag | 1415 | C-O-H was 4 | ||
5 | Ag | 1506 | 1361 | -14 | Ag | 1375 | H-C-O was 5 | ||
6 | Ag | 1330 | 1201 | -13 | Ag | 1214 | C-O was 6 | ||
7 | Ag | 719 | 649 | -28 | Ag | 677 | O-C=O was 7 | ||
8 | Ag | 176 | 159 | ||||||
9 | Ag | 162 | 146 | 9 | Ag | 137 | ipb O-H.O was 9 | ||
10 | Au | 1199 | 1083 | 33 | Au | 1050 | opb C-H was 13 | ||
11 | Au | 947 | 855 | -67 | Au | 922 | opb O-H was 14 | ||
12 | Au | 162 | 146 | -22 | Au | 168 | opb O-H.O was 15 | ||
13 | Au | 76 | 69 | -0 | Au | 69 | twist was 16 | ||
14 | Bg | 1196 | 1081 | 21 | Bg | 1060 | opb C-H was 10 | ||
15 | Bg | 901 | 814 | ||||||
16 | Bg | 235 | 212 | -18 | Bg | 230 | opb O-H.O was 12 | ||
17 | Bu | 3864 | 3491 | 407 | Bu | 3084 | O-H was 17 | ||
18 | Bu | 3310 | 2990 | 51 | Bu | 2939 | C-H was 18 | ||
19 | Bu | 1951 | 1762 | 16 | Bu | 1746 | C=O was 19 | ||
20 | Bu | 1547 | 1397 | -57 | Bu | 1454 | C-O-H was 20 | ||
21 | Bu | 1482 | 1339 | -25 | Bu | 1364 | H-C-O was 21 | ||
22 | Bu | 1333 | 1205 | -13 | Bu | 1218 | C-O was 22 | ||
23 | Bu | 729 | 659 | -39 | Bu | 698 | O-C=O was 23 | ||
24 | Bu | 212 | 191 | -77 | 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.