Vibrational Frequencies calculated at CISD/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 |
1901 |
1782 |
374.83 |
|
|
|
| 2 |
A1 |
1075 |
1008 |
182.68 |
|
|
|
| 3 |
A1 |
827 |
776 |
154.50 |
|
|
|
| 4 |
A1 |
709 |
665 |
87.64 |
|
|
|
| 5 |
B1 |
745 |
698 |
74.93 |
|
|
|
| 6 |
B1 |
284 |
266 |
96.91 |
|
|
|
| 7 |
B2 |
1137 |
1066 |
399.89 |
|
|
|
| 8 |
B2 |
712 |
667 |
44.48 |
|
|
|
| 9 |
B2 |
557 |
522 |
4.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3972.8 cm
-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3725.7 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.