Vibrational Frequencies calculated at MP2/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 |
1890 |
1801 |
422.65 |
|
|
|
| 2 |
A1 |
1107 |
1055 |
135.54 |
|
|
|
| 3 |
A1 |
861 |
821 |
170.31 |
|
|
|
| 4 |
A1 |
734 |
699 |
82.64 |
|
|
|
| 5 |
B1 |
786 |
749 |
26.71 |
|
|
|
| 6 |
B1 |
298 |
284 |
80.20 |
|
|
|
| 7 |
B2 |
1197 |
1141 |
424.02 |
|
|
|
| 8 |
B2 |
742 |
707 |
84.38 |
|
|
|
| 9 |
B2 |
575 |
548 |
3.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4095.5 cm
-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 3902.6 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.