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 |
3327 |
3132 |
11.41 |
|
|
|
| 2 |
A1 |
1820 |
1713 |
38.80 |
|
|
|
| 3 |
A1 |
1315 |
1237 |
25.59 |
|
|
|
| 4 |
A1 |
1046 |
985 |
63.56 |
|
|
|
| 5 |
A1 |
230 |
216 |
2.62 |
|
|
|
| 6 |
A2 |
841 |
792 |
0.00 |
|
|
|
| 7 |
A2 |
488 |
459 |
0.00 |
|
|
|
| 8 |
B1 |
801 |
754 |
27.49 |
|
|
|
| 9 |
B2 |
3302 |
3109 |
0.60 |
|
|
|
| 10 |
B2 |
1449 |
1364 |
31.14 |
|
|
|
| 11 |
B2 |
1170 |
1101 |
90.93 |
|
|
|
| 12 |
B2 |
770 |
725 |
28.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8278.6 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7793.5 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.