Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A |
3244 |
3064 |
9.88 |
82.72 |
0.26 |
0.41 |
| 2 |
A |
1344 |
1270 |
72.52 |
3.19 |
0.73 |
0.84 |
| 3 |
A |
1231 |
1163 |
155.70 |
2.56 |
0.46 |
0.63 |
| 4 |
A |
900 |
850 |
43.34 |
3.79 |
0.56 |
0.71 |
| 5 |
A |
787 |
744 |
44.70 |
8.22 |
0.12 |
0.22 |
| 6 |
A |
414 |
391 |
1.13 |
2.34 |
0.58 |
0.74 |
Unscaled Zero Point Vibrational Energy (zpe) 3960.8 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3741.0 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.