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 |
3181 |
3012 |
0.05 |
|
|
|
| 2 |
A1 |
2312 |
2190 |
35.44 |
|
|
|
| 3 |
A1 |
1435 |
1359 |
7.81 |
|
|
|
| 4 |
A1 |
1007 |
954 |
35.35 |
|
|
|
| 5 |
A1 |
957 |
906 |
28.84 |
|
|
|
| 6 |
A2 |
745 |
706 |
0.00 |
|
|
|
| 7 |
B1 |
774 |
733 |
55.37 |
|
|
|
| 8 |
B1 |
465 |
441 |
41.98 |
|
|
|
| 9 |
B2 |
3279 |
3106 |
0.24 |
|
|
|
| 10 |
B2 |
2330 |
2207 |
96.94 |
|
|
|
| 11 |
B2 |
858 |
813 |
82.16 |
|
|
|
| 12 |
B2 |
484 |
459 |
6.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8913.0 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8441.5 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.