Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
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 |
2849 |
2679 |
0.00 |
|
|
|
2 |
E |
1470 |
1382 |
0.00 |
|
|
|
2 |
E |
1470 |
1382 |
0.00 |
|
|
|
3 |
T2 |
2549 |
2397 |
1713.98 |
|
|
|
3 |
T2 |
2549 |
2397 |
1713.98 |
|
|
|
3 |
T2 |
2549 |
2397 |
1713.98 |
|
|
|
4 |
T2 |
1116 |
1049 |
51.37 |
|
|
|
4 |
T2 |
1116 |
1049 |
51.37 |
|
|
|
4 |
T2 |
1116 |
1049 |
51.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8391.1 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 7890.1 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.