Vibrational Frequencies calculated at MP3/6-31G(2df,p)
| 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 |
3007 |
3007 |
38.92 |
|
|
|
| 2 |
A1 |
1880 |
1880 |
78.63 |
|
|
|
| 3 |
A1 |
1582 |
1582 |
6.07 |
|
|
|
| 4 |
B1 |
1225 |
1225 |
3.29 |
|
|
|
| 5 |
B2 |
3079 |
3079 |
99.67 |
|
|
|
| 6 |
B2 |
1307 |
1307 |
14.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6040.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6040.1 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.