Vibrational Frequencies calculated at QCISD/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 |
2769 |
2637 |
110.36 |
|
|
|
2 |
A1 |
1178 |
1122 |
110.63 |
|
|
|
3 |
A1 |
542 |
516 |
20.73 |
|
|
|
4 |
B1 |
956 |
911 |
83.31 |
|
|
|
5 |
B2 |
1472 |
1402 |
375.18 |
|
|
|
6 |
B2 |
1139 |
1084 |
0.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4027.9 cm
-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3835.8 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.