Vibrational Frequencies calculated at MP2=FULL/3-21G*
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 |
2354 |
2231 |
63.29 |
|
|
|
2 |
A1 |
1683 |
1595 |
34.40 |
|
|
|
3 |
A1 |
990 |
939 |
77.44 |
|
|
|
4 |
A1 |
713 |
676 |
51.13 |
|
|
|
5 |
A2 |
880 |
834 |
0.00 |
|
|
|
6 |
B1 |
1705 |
1616 |
72.31 |
|
|
|
7 |
B1 |
906 |
859 |
146.34 |
|
|
|
8 |
B2 |
2359 |
2236 |
123.40 |
|
|
|
9 |
B2 |
782 |
741 |
110.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6185.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5864.2 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.