Vibrational Frequencies calculated at MP4=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' |
2716 |
2611 |
|
|
|
|
| 2 |
A' |
2144 |
2061 |
|
|
|
|
| 3 |
A' |
1005 |
966 |
|
|
|
|
| 4 |
A' |
693 |
667 |
|
|
|
|
| 5 |
A' |
307 |
295 |
|
|
|
|
| 6 |
A" |
354 |
340 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3608.9 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 3470.3 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.