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 |
A' |
3187 |
2978 |
29.46 |
|
|
|
2 |
A' |
1569 |
1466 |
1.81 |
|
|
|
3 |
A' |
1449 |
1354 |
59.13 |
|
|
|
4 |
A' |
1132 |
1057 |
148.70 |
|
|
|
5 |
A' |
804 |
751 |
85.00 |
|
|
|
6 |
A' |
393 |
367 |
1.84 |
|
|
|
7 |
A" |
3274 |
3059 |
16.35 |
|
|
|
8 |
A" |
1293 |
1208 |
2.48 |
|
|
|
9 |
A" |
1057 |
988 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7078.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6614.6 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.