Vibrational Frequencies calculated at QCISD(T)=FULL/6-311+G(3df,2p)
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' |
3739 |
3739 |
0.00 |
|
|
|
2 |
A' |
3598 |
3598 |
0.00 |
|
|
|
3 |
A' |
3115 |
3115 |
0.00 |
|
|
|
4 |
A' |
1649 |
1649 |
0.00 |
|
|
|
5 |
A' |
1471 |
1471 |
0.00 |
|
|
|
6 |
A' |
1312 |
1312 |
0.00 |
|
|
|
7 |
A' |
1143 |
1143 |
0.00 |
|
|
|
8 |
A' |
889 |
889 |
0.00 |
|
|
|
9 |
A' |
438 |
438 |
0.00 |
|
|
|
10 |
A" |
962 |
962 |
0.00 |
|
|
|
11 |
A" |
623 |
623 |
0.00 |
|
|
|
12 |
A" |
339 |
339 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9638.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9638.1 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.