Vibrational Frequencies calculated at QCISD(T)/cc-pVTZ
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' |
3457 |
3280 |
|
|
|
|
2 |
A' |
1041 |
987 |
|
|
|
|
3 |
A' |
619 |
588 |
|
|
|
|
4 |
A' |
281 |
266 |
|
|
|
|
5 |
A" |
1324 |
1256 |
|
|
|
|
6 |
A" |
691 |
655 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3706.5 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 3516.0 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.