Vibrational Frequencies calculated at MP2/6-311G**
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' |
3168 |
3011 |
7.92 |
|
|
|
2 |
A' |
1473 |
1400 |
0.98 |
|
|
|
3 |
A' |
1308 |
1243 |
65.98 |
|
|
|
4 |
A' |
791 |
752 |
92.18 |
|
|
|
5 |
A' |
640 |
608 |
20.46 |
|
|
|
6 |
A' |
238 |
226 |
0.14 |
|
|
|
7 |
A" |
3250 |
3088 |
0.06 |
|
|
|
8 |
A" |
1196 |
1136 |
0.10 |
|
|
|
9 |
A" |
874 |
831 |
4.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6469.7 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 6147.5 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.