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' |
3867 |
3867 |
|
|
|
|
2 |
A' |
3477 |
3477 |
|
|
|
|
3 |
A' |
1678 |
1678 |
|
|
|
|
4 |
A' |
1415 |
1415 |
|
|
|
|
5 |
A' |
1163 |
1163 |
|
|
|
|
6 |
A' |
945 |
945 |
|
|
|
|
7 |
A" |
3559 |
3559 |
|
|
|
|
8 |
A" |
1343 |
1343 |
|
|
|
|
9 |
A" |
425 |
425 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8936.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8936.6 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.