Vibrational Frequencies calculated at QCISD(T)/6-311G*
| 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' |
3222 |
3102 |
|
|
|
|
| 2 |
A' |
3161 |
3044 |
|
|
|
|
| 3 |
A' |
3055 |
2942 |
|
|
|
|
| 4 |
A' |
1625 |
1564 |
|
|
|
|
| 5 |
A' |
1403 |
1351 |
|
|
|
|
| 6 |
A' |
1081 |
1040 |
|
|
|
|
| 7 |
A' |
742 |
714 |
|
|
|
|
| 8 |
A" |
903 |
870 |
|
|
|
|
| 9 |
A" |
792 |
763 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7992.1 cm
-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 7694.8 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.