Vibrational Frequencies calculated at MP4=FULL/aug-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 |
A1 |
1826 |
1781 |
|
|
|
|
| 2 |
A1 |
1046 |
1020 |
|
|
|
|
| 3 |
A1 |
809 |
789 |
|
|
|
|
| 4 |
A1 |
702 |
684 |
|
|
|
|
| 5 |
B1 |
753 |
734 |
|
|
|
|
| 6 |
B1 |
293 |
286 |
|
|
|
|
| 7 |
B2 |
1147 |
1119 |
|
|
|
|
| 8 |
B2 |
696 |
678 |
|
|
|
|
| 9 |
B2 |
548 |
534 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3909.3 cm
-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 3812.3 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.