Vibrational Frequencies calculated at MP2=FULL/3-21G*
| 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 |
3137 |
2974 |
13.56 |
116.24 |
0.11 |
0.21 |
| 2 |
A1 |
1548 |
1467 |
9.43 |
20.78 |
0.42 |
0.59 |
| 3 |
A1 |
888 |
841 |
0.00 |
8.06 |
0.28 |
0.44 |
| 4 |
B1 |
986 |
934 |
63.16 |
0.58 |
0.75 |
0.86 |
| 5 |
B2 |
3238 |
3070 |
3.89 |
82.65 |
0.75 |
0.86 |
| 6 |
B2 |
983 |
932 |
8.38 |
5.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5389.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5109.3 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.