Vibrational Frequencies calculated at QCISD(T)=FULL/aug-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' |
3800 |
3687 |
|
|
|
|
| 2 |
A' |
3257 |
3159 |
|
|
|
|
| 3 |
A' |
3117 |
3024 |
|
|
|
|
| 4 |
A' |
1664 |
1614 |
|
|
|
|
| 5 |
A' |
1439 |
1396 |
|
|
|
|
| 6 |
A' |
1339 |
1299 |
|
|
|
|
| 7 |
A' |
1160 |
1125 |
|
|
|
|
| 8 |
A' |
876 |
850 |
|
|
|
|
| 9 |
A' |
522 |
506 |
|
|
|
|
| 10 |
A" |
944 |
916 |
|
|
|
|
| 11 |
A" |
772 |
749 |
|
|
|
|
| 12 |
A" |
402 |
390 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9645.8 cm
-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 9357.4 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.