Vibrational Frequencies calculated at QCISD/cc-pVDZ
| 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' |
3238 |
3107 |
6.50 |
|
|
|
| 2 |
A' |
3115 |
2989 |
12.39 |
|
|
|
| 3 |
A' |
2294 |
2201 |
16.69 |
|
|
|
| 4 |
A' |
1699 |
1630 |
24.84 |
|
|
|
| 5 |
A' |
1494 |
1433 |
12.24 |
|
|
|
| 6 |
A' |
1232 |
1182 |
8.59 |
|
|
|
| 7 |
A' |
934 |
896 |
4.44 |
|
|
|
| 8 |
A' |
621 |
596 |
2.68 |
|
|
|
| 9 |
A' |
251 |
241 |
5.31 |
|
|
|
| 10 |
A" |
1088 |
1043 |
16.53 |
|
|
|
| 11 |
A" |
773 |
741 |
0.69 |
|
|
|
| 12 |
A" |
362 |
347 |
8.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8550.2 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 8203.1 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.