Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
2798 |
2626 |
110.36 |
|
|
|
| 2 |
A1 |
1197 |
1124 |
121.53 |
|
|
|
| 3 |
A1 |
548 |
515 |
22.10 |
|
|
|
| 4 |
B1 |
971 |
911 |
90.57 |
|
|
|
| 5 |
B2 |
1492 |
1401 |
399.20 |
|
|
|
| 6 |
B2 |
1151 |
1080 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4078.7 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3828.3 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.