Vibrational Frequencies calculated at MP3=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 |
1608 |
1608 |
0.00 |
|
|
|
| 2 |
A1 |
731 |
731 |
0.00 |
|
|
|
| 3 |
A1 |
392 |
392 |
0.00 |
|
|
|
| 4 |
B1 |
160 |
160 |
0.00 |
|
|
|
| 5 |
B2 |
2169 |
2169 |
904.97 |
|
|
|
| 6 |
B2 |
1058 |
1058 |
512.18 |
|
|
|
| 7 |
B2 |
576 |
576 |
19.68 |
|
|
|
| 8 |
E |
1289 |
1289 |
270.44 |
|
|
|
| 8 |
E |
1289 |
1289 |
270.44 |
|
|
|
| 9 |
E |
626 |
626 |
19.51 |
|
|
|
| 9 |
E |
626 |
626 |
19.51 |
|
|
|
| 10 |
E |
559 |
559 |
0.72 |
|
|
|
| 10 |
E |
559 |
559 |
0.72 |
|
|
|
| 11 |
E |
78 |
78 |
0.01 |
|
|
|
| 11 |
E |
78 |
78 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5898.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5898.7 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.