Vibrational Frequencies calculated at QCISD/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 |
A1' |
2529 |
2422 |
0.00 |
|
|
|
2 |
A2" |
1145 |
1097 |
78.41 |
|
|
|
3 |
E' |
2664 |
2550 |
124.28 |
|
|
|
3 |
E' |
2664 |
2550 |
124.28 |
|
|
|
4 |
E' |
1191 |
1140 |
15.12 |
|
|
|
4 |
E' |
1191 |
1140 |
15.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5692.1 cm
-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 5449.6 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.