Vibrational Frequencies calculated at MP4=FULL/cc-pVDZ
| 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' |
3162 |
3051 |
|
|
|
|
| 2 |
A' |
1318 |
1272 |
|
|
|
|
| 3 |
A' |
1106 |
1068 |
|
|
|
|
| 4 |
A' |
620 |
599 |
|
|
|
|
| 5 |
A' |
356 |
344 |
|
|
|
|
| 6 |
A' |
172 |
166 |
|
|
|
|
| 7 |
A" |
1193 |
1151 |
|
|
|
|
| 8 |
A" |
710 |
685 |
|
|
|
|
| 9 |
A" |
296 |
286 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4466.3 cm
-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 4310.4 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.