Vibrational Frequencies calculated at CID/6-311+G(3df,2p)
| 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 |
3190 |
2947 |
11.02 |
|
|
|
| 2 |
A1 |
1519 |
1403 |
0.89 |
|
|
|
| 3 |
A1 |
948 |
876 |
1.87 |
|
|
|
| 4 |
B1 |
1000 |
924 |
56.19 |
|
|
|
| 5 |
B2 |
3291 |
3041 |
0.03 |
|
|
|
| 6 |
B2 |
962 |
888 |
3.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5454.3 cm
-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5039.8 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.