Vibrational Frequencies calculated at QCISD/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 |
1176 |
1120 |
0.00 |
|
|
|
| 2 |
A1 |
419 |
399 |
0.00 |
|
|
|
| 3 |
A1 |
180 |
171 |
0.00 |
|
|
|
| 4 |
B1 |
23 |
21 |
0.00 |
|
|
|
| 5 |
B2 |
761 |
725 |
162.71 |
|
|
|
| 6 |
B2 |
306 |
292 |
5.18 |
|
|
|
| 7 |
E |
968 |
922 |
323.11 |
|
|
|
| 7 |
E |
968 |
922 |
323.11 |
|
|
|
| 8 |
E |
515 |
490 |
9.22 |
|
|
|
| 8 |
E |
515 |
490 |
9.22 |
|
|
|
| 9 |
E |
104 |
99 |
1.37 |
|
|
|
| 9 |
E |
104 |
99 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3018.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2874.7 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.