Vibrational Frequencies calculated at MP2/CEP-121G*
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' |
3434 |
3272 |
1.32 |
|
|
|
2 |
A' |
1685 |
1606 |
44.97 |
|
|
|
3 |
A' |
1333 |
1270 |
78.21 |
|
|
|
4 |
A' |
968 |
922 |
26.04 |
|
|
|
5 |
A" |
3556 |
3389 |
0.35 |
|
|
|
6 |
A" |
1344 |
1281 |
0.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6160.1 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 5869.4 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.