Vibrational Frequencies calculated at QCISD(T)=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' |
3662 |
3662 |
|
|
|
|
2 |
A' |
3497 |
3497 |
|
|
|
|
3 |
A' |
2975 |
2975 |
|
|
|
|
4 |
A' |
1743 |
1743 |
|
|
|
|
5 |
A' |
1437 |
1437 |
|
|
|
|
6 |
A' |
1415 |
1415 |
|
|
|
|
7 |
A' |
1088 |
1088 |
|
|
|
|
8 |
A" |
1161 |
1161 |
|
|
|
|
9 |
A" |
811 |
811 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8894.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8894.3 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.