Vibrational Frequencies calculated at MP2/STO-3G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3069 |
2676 |
6.82 |
|
|
|
| 2 |
A' |
2118 |
1847 |
13.61 |
|
|
|
| 3 |
A' |
1130 |
985 |
14.83 |
|
|
|
| 4 |
A' |
713 |
621 |
0.09 |
|
|
|
| 5 |
A' |
337 |
294 |
4.31 |
|
|
|
| 6 |
A" |
345 |
301 |
1.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3855.6 cm
-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 3361.7 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.