Vibrational Frequencies calculated at MP3=FULL/aug-cc-pVTZ
| 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 |
3691 |
3691 |
29.76 |
|
|
|
| 2 |
A1 |
2618 |
2618 |
100.77 |
|
|
|
| 3 |
A1 |
1690 |
1690 |
83.68 |
|
|
|
| 4 |
A1 |
1394 |
1394 |
74.86 |
|
|
|
| 5 |
A1 |
1179 |
1179 |
1.11 |
|
|
|
| 6 |
A2 |
868 |
868 |
0.00 |
|
|
|
| 7 |
B1 |
1039 |
1039 |
29.01 |
|
|
|
| 8 |
B1 |
648 |
648 |
182.55 |
|
|
|
| 9 |
B2 |
3767 |
3767 |
33.43 |
|
|
|
| 10 |
B2 |
2700 |
2700 |
163.44 |
|
|
|
| 11 |
B2 |
1146 |
1146 |
36.56 |
|
|
|
| 12 |
B2 |
745 |
745 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10741.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10741.8 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.