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 |
A1 |
3214 |
3044 |
2.18 |
|
|
|
| 2 |
A1 |
1664 |
1576 |
68.19 |
|
|
|
| 3 |
A1 |
1434 |
1358 |
0.31 |
|
|
|
| 4 |
A1 |
623 |
590 |
12.99 |
|
|
|
| 5 |
A1 |
316 |
299 |
0.00 |
|
|
|
| 6 |
A2 |
703 |
666 |
0.00 |
|
|
|
| 7 |
B1 |
858 |
813 |
63.02 |
|
|
|
| 8 |
B1 |
474 |
449 |
6.57 |
|
|
|
| 9 |
B2 |
3325 |
3149 |
0.05 |
|
|
|
| 10 |
B2 |
1136 |
1076 |
114.19 |
|
|
|
| 11 |
B2 |
834 |
790 |
78.66 |
|
|
|
| 12 |
B2 |
387 |
366 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7483.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 7087.6 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.