Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
| 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 |
2420 |
2314 |
55.07 |
195.61 |
0.05 |
0.10 |
| 2 |
A1 |
1018 |
973 |
132.54 |
3.64 |
0.72 |
0.84 |
| 3 |
A1 |
878 |
839 |
72.81 |
6.40 |
0.08 |
0.15 |
| 4 |
A1 |
317 |
303 |
18.43 |
0.39 |
0.70 |
0.82 |
| 5 |
A2 |
751 |
718 |
0.00 |
5.14 |
0.75 |
0.86 |
| 6 |
B1 |
2419 |
2313 |
137.12 |
27.72 |
0.75 |
0.86 |
| 7 |
B1 |
722 |
691 |
134.26 |
1.76 |
0.75 |
0.86 |
| 8 |
B2 |
994 |
950 |
314.65 |
0.00 |
0.75 |
0.86 |
| 9 |
B2 |
922 |
881 |
0.86 |
3.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5219.0 cm
-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 4991.5 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.