Vibrational Frequencies calculated at QCISD/6-31G
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' |
3164 |
3049 |
22.91 |
|
|
|
2 |
A' |
1750 |
1686 |
187.04 |
|
|
|
3 |
A' |
1398 |
1347 |
3.11 |
|
|
|
4 |
A' |
1020 |
983 |
198.79 |
|
|
|
5 |
A' |
618 |
595 |
21.77 |
|
|
|
6 |
A" |
992 |
956 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4470.9 cm
-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 4308.1 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.