Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2318 |
2246 |
33.15 |
310.95 |
0.02 |
0.05 |
| 2 |
A1 |
999 |
968 |
196.03 |
1.41 |
0.74 |
0.85 |
| 3 |
A1 |
831 |
805 |
84.22 |
6.37 |
0.25 |
0.41 |
| 4 |
E |
2330 |
2258 |
129.58 |
48.68 |
0.75 |
0.86 |
| 4 |
E |
2330 |
2258 |
129.58 |
48.68 |
0.75 |
0.86 |
| 5 |
E |
982 |
952 |
91.75 |
6.04 |
0.75 |
0.86 |
| 5 |
E |
982 |
952 |
91.75 |
6.04 |
0.75 |
0.86 |
| 6 |
E |
728 |
705 |
54.95 |
4.88 |
0.75 |
0.86 |
| 6 |
E |
728 |
705 |
54.95 |
4.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6113.8 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 5925.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.