Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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' |
3725 |
3498 |
87.21 |
68.23 |
0.06 |
0.12 |
2 |
A' |
1629 |
1530 |
112.90 |
2.32 |
0.70 |
0.82 |
3 |
A' |
966 |
908 |
84.83 |
6.83 |
0.31 |
0.48 |
4 |
A' |
800 |
751 |
116.74 |
14.23 |
0.31 |
0.47 |
5 |
A" |
3860 |
3625 |
206.98 |
24.13 |
0.75 |
0.86 |
6 |
A" |
951 |
893 |
1.55 |
5.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5965.3 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5602.6 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.