Vibrational Frequencies calculated at QCISD/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' |
3511 |
3349 |
31.04 |
|
|
|
2 |
A' |
1039 |
991 |
39.68 |
|
|
|
3 |
A' |
648 |
618 |
1.47 |
|
|
|
4 |
A' |
302 |
288 |
0.06 |
|
|
|
5 |
A" |
1378 |
1314 |
0.25 |
|
|
|
6 |
A" |
749 |
715 |
30.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3813.6 cm
-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 3637.0 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.