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' |
3539 |
3324 |
4.27 |
91.76 |
0.09 |
0.16 |
2 |
A' |
1653 |
1552 |
32.02 |
5.76 |
0.72 |
0.84 |
3 |
A' |
1102 |
1035 |
89.85 |
1.96 |
0.12 |
0.21 |
4 |
A' |
735 |
691 |
4.71 |
21.87 |
0.26 |
0.41 |
5 |
A" |
3660 |
3437 |
16.81 |
45.01 |
0.75 |
0.86 |
6 |
A" |
1219 |
1145 |
0.05 |
5.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5953.8 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5591.8 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.