Vibrational Frequencies calculated at CID/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' |
3510 |
3242 |
0.31 |
|
|
|
2 |
A' |
1722 |
1591 |
33.53 |
|
|
|
3 |
A' |
1345 |
1243 |
80.74 |
|
|
|
4 |
A' |
1045 |
965 |
24.74 |
|
|
|
5 |
A" |
3618 |
3342 |
0.00 |
|
|
|
6 |
A" |
1399 |
1292 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6319.3 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5837.2 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.