Vibrational Frequencies calculated at CID/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 |
2810 |
2595 |
87.14 |
|
|
|
| 2 |
A1 |
772 |
714 |
42.54 |
|
|
|
| 3 |
A1 |
309 |
286 |
1.62 |
|
|
|
| 4 |
B1 |
830 |
766 |
23.35 |
|
|
|
| 5 |
B2 |
1174 |
1085 |
256.86 |
|
|
|
| 6 |
B2 |
953 |
880 |
224.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3424.0 cm
-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 3162.7 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.