Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3460 |
3277 |
2.02 |
|
|
|
| 2 |
A1 |
1704 |
1614 |
46.75 |
|
|
|
| 3 |
A1 |
1473 |
1395 |
14.49 |
|
|
|
| 4 |
B1 |
770 |
729 |
216.44 |
|
|
|
| 5 |
B2 |
3548 |
3360 |
12.15 |
|
|
|
| 6 |
B2 |
1063 |
1006 |
0.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6008.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5690.7 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.