Vibrational Frequencies calculated at QCISD/3-21G
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 |
2282 |
2211 |
79.78 |
|
|
|
2 |
A1 |
969 |
939 |
215.10 |
|
|
|
3 |
A1 |
881 |
854 |
3.91 |
|
|
|
4 |
A1 |
333 |
322 |
26.57 |
|
|
|
5 |
A2 |
775 |
751 |
0.00 |
|
|
|
6 |
B1 |
2287 |
2216 |
179.73 |
|
|
|
7 |
B1 |
747 |
724 |
189.20 |
|
|
|
8 |
B2 |
1080 |
1046 |
328.22 |
|
|
|
9 |
B2 |
945 |
916 |
4.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5148.5 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4989.9 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.