Vibrational Frequencies calculated at QCISD(T)=FULL/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' |
3594 |
3447 |
|
|
|
|
| 2 |
A' |
3430 |
3290 |
|
|
|
|
| 3 |
A' |
2898 |
2779 |
|
|
|
|
| 4 |
A' |
1673 |
1605 |
|
|
|
|
| 5 |
A' |
1423 |
1365 |
|
|
|
|
| 6 |
A' |
1394 |
1337 |
|
|
|
|
| 7 |
A' |
1054 |
1011 |
|
|
|
|
| 8 |
A" |
1151 |
1104 |
|
|
|
|
| 9 |
A" |
756 |
725 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8687.2 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 8331.0 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.