Vibrational Frequencies calculated at CCSD/6-31G*
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 |
3456 |
3263 |
0.78 |
|
|
|
2 |
A1 |
1181 |
1115 |
171.36 |
|
|
|
3 |
E |
3594 |
3394 |
0.28 |
|
|
|
3 |
E |
3594 |
3394 |
0.28 |
|
|
|
4 |
E |
1751 |
1654 |
17.73 |
|
|
|
4 |
E |
1751 |
1654 |
17.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7663.7 cm
-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 7236.8 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.