Vibrational Frequencies calculated at MP2=FULL/6-31G**
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 |
3171 |
2963 |
23.14 |
102.23 |
0.01 |
0.02 |
2 |
A1 |
1465 |
1368 |
19.07 |
4.32 |
0.52 |
0.68 |
3 |
A1 |
789 |
737 |
22.83 |
14.41 |
0.31 |
0.47 |
4 |
E |
3289 |
3073 |
6.60 |
55.48 |
0.75 |
0.86 |
4 |
E |
3289 |
3073 |
6.60 |
55.48 |
0.75 |
0.86 |
5 |
E |
1546 |
1444 |
4.60 |
16.72 |
0.75 |
0.86 |
5 |
E |
1546 |
1444 |
4.60 |
16.72 |
0.75 |
0.86 |
6 |
E |
1082 |
1011 |
3.28 |
6.93 |
0.75 |
0.86 |
6 |
E |
1082 |
1011 |
3.28 |
6.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8629.0 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8062.9 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.