Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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' |
3809 |
3608 |
139.63 |
|
|
|
| 2 |
A' |
2272 |
2152 |
75.97 |
|
|
|
| 3 |
A' |
1268 |
1201 |
130.01 |
|
|
|
| 4 |
A' |
1087 |
1029 |
59.67 |
|
|
|
| 5 |
A' |
438 |
415 |
17.60 |
|
|
|
| 6 |
A" |
489 |
464 |
3.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4681.6 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4433.9 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.