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 |
1577 |
1495 |
0.00 |
|
|
|
| 2 |
A1 |
710 |
674 |
0.00 |
|
|
|
| 3 |
A1 |
385 |
365 |
0.00 |
|
|
|
| 4 |
B1 |
153 |
145 |
0.00 |
|
|
|
| 5 |
B2 |
2164 |
2052 |
766.23 |
|
|
|
| 6 |
B2 |
1040 |
986 |
347.16 |
|
|
|
| 7 |
B2 |
563 |
533 |
22.72 |
|
|
|
| 8 |
E |
1283 |
1216 |
226.57 |
|
|
|
| 8 |
E |
1283 |
1216 |
226.57 |
|
|
|
| 9 |
E |
683 |
647 |
57.87 |
|
|
|
| 9 |
E |
683 |
647 |
57.87 |
|
|
|
| 10 |
E |
559 |
530 |
2.13 |
|
|
|
| 10 |
E |
559 |
530 |
2.13 |
|
|
|
| 11 |
E |
66 |
62 |
0.02 |
|
|
|
| 11 |
E |
66 |
62 |
0.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5887.2 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 5581.1 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.