Vibrational Frequencies calculated at QCISD/6-31G(2df,p)
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 |
3517 |
3332 |
0.14 |
|
|
|
2 |
A1 |
1152 |
1092 |
138.95 |
|
|
|
3 |
E |
3645 |
3453 |
0.65 |
|
|
|
3 |
E |
3645 |
3453 |
0.65 |
|
|
|
4 |
E |
1719 |
1628 |
15.29 |
|
|
|
4 |
E |
1719 |
1628 |
15.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7698.0 cm
-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7293.1 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.