Vibrational Frequencies calculated at CCSD(T)/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3127 |
3000 |
|
|
|
|
| 2 |
A1 |
1444 |
1385 |
|
|
|
|
| 3 |
A1 |
752 |
721 |
|
|
|
|
| 4 |
E |
3235 |
3104 |
|
|
|
|
| 4 |
E |
3235 |
3104 |
|
|
|
|
| 5 |
E |
1515 |
1454 |
|
|
|
|
| 5 |
E |
1515 |
1454 |
|
|
|
|
| 6 |
E |
1060 |
1017 |
|
|
|
|
| 6 |
E |
1060 |
1017 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8471.1 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8128.9 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.