Vibrational Frequencies calculated at QCISD/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 |
3297 |
3117 |
43.50 |
|
|
|
2 |
A1 |
1629 |
1540 |
3.44 |
|
|
|
3 |
A1 |
1383 |
1308 |
0.10 |
|
|
|
4 |
A2 |
1271 |
1201 |
0.00 |
|
|
|
5 |
B2 |
3209 |
3034 |
54.32 |
|
|
|
6 |
B2 |
1565 |
1480 |
40.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6177.2 cm
-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 5839.9 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.