Vibrational Frequencies calculated at MP3/6-311+G(3df,2pd)
| 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 |
2981 |
2981 |
51.71 |
|
|
|
| 2 |
A1 |
1872 |
1872 |
89.88 |
|
|
|
| 3 |
A1 |
1565 |
1565 |
10.13 |
|
|
|
| 4 |
B1 |
1218 |
1218 |
6.75 |
|
|
|
| 5 |
B2 |
3059 |
3059 |
82.02 |
|
|
|
| 6 |
B2 |
1294 |
1294 |
13.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5994.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5994.0 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.