Vibrational Frequencies calculated at MP3=FULL/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' |
3787 |
3553 |
75.00 |
|
|
|
| 2 |
A' |
1838 |
1725 |
87.95 |
|
|
|
| 3 |
A' |
1398 |
1312 |
206.56 |
|
|
|
| 4 |
A' |
952 |
894 |
185.56 |
|
|
|
| 5 |
A' |
700 |
657 |
42.29 |
|
|
|
| 6 |
A" |
584 |
548 |
125.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4629.8 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4344.2 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.