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 |
A' |
3762 |
3582 |
109.66 |
|
|
|
| 2 |
A' |
3195 |
3043 |
3.05 |
|
|
|
| 3 |
A' |
1814 |
1727 |
291.77 |
|
|
|
| 4 |
A' |
1418 |
1350 |
0.98 |
|
|
|
| 5 |
A' |
1052 |
1002 |
180.31 |
|
|
|
| 6 |
A' |
938 |
894 |
14.49 |
|
|
|
| 7 |
A' |
662 |
630 |
87.33 |
|
|
|
| 8 |
A' |
327 |
311 |
16.73 |
|
|
|
| 9 |
A" |
3273 |
3117 |
0.69 |
|
|
|
| 10 |
A" |
825 |
786 |
49.05 |
|
|
|
| 11 |
A" |
642 |
611 |
94.91 |
|
|
|
| 12 |
A" |
329 |
313 |
1.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9117.7 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 8682.8 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.