Vibrational Frequencies calculated at CCD/aug-cc-pVTZ
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 |
3096 |
2963 |
0.00 |
|
|
|
2 |
E |
1644 |
1573 |
0.00 |
|
|
|
2 |
E |
1644 |
1573 |
0.00 |
|
|
|
3 |
T2 |
3129 |
2994 |
732.69 |
|
|
|
3 |
T2 |
3129 |
2994 |
732.69 |
|
|
|
3 |
T2 |
3129 |
2994 |
732.69 |
|
|
|
4 |
T2 |
1354 |
1296 |
225.96 |
|
|
|
4 |
T2 |
1354 |
1296 |
225.96 |
|
|
|
4 |
T2 |
1354 |
1296 |
225.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9915.5 cm
-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 9489.1 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.