Vibrational Frequencies calculated at MP2=FULL/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' |
3314 |
3144 |
0.82 |
|
|
|
| 2 |
A' |
3247 |
3080 |
2.78 |
|
|
|
| 3 |
A' |
3144 |
2983 |
1.62 |
|
|
|
| 4 |
A' |
1863 |
1767 |
3.33 |
|
|
|
| 5 |
A' |
1426 |
1353 |
10.13 |
|
|
|
| 6 |
A' |
1084 |
1028 |
10.98 |
|
|
|
| 7 |
A' |
739 |
701 |
20.49 |
|
|
|
| 8 |
A" |
1045 |
992 |
91.99 |
|
|
|
| 9 |
A" |
982 |
932 |
15.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8422.1 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7989.2 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.