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 |
1107 |
0.00 |
|
|
|
| 2 |
A1 |
419 |
394 |
0.00 |
|
|
|
| 3 |
A1 |
180 |
169 |
0.00 |
|
|
|
| 4 |
B1 |
23 |
21 |
0.00 |
|
|
|
| 5 |
B2 |
761 |
717 |
162.69 |
|
|
|
| 6 |
B2 |
306 |
288 |
5.18 |
|
|
|
| 7 |
E |
968 |
911 |
323.12 |
|
|
|
| 7 |
E |
968 |
911 |
323.12 |
|
|
|
| 8 |
E |
515 |
484 |
9.22 |
|
|
|
| 8 |
E |
515 |
484 |
9.22 |
|
|
|
| 9 |
E |
104 |
98 |
1.37 |
|
|
|
| 9 |
E |
104 |
98 |
1.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3018.7 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 2841.8 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.