Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
3539 |
3146 |
3.83 |
|
|
|
| 2 |
A1 |
1544 |
1372 |
8.59 |
|
|
|
| 3 |
A1 |
632 |
562 |
10.74 |
|
|
|
| 4 |
E |
3764 |
3346 |
0.75 |
|
|
|
| 4 |
E |
3764 |
3346 |
0.75 |
|
|
|
| 5 |
E |
1883 |
1674 |
9.00 |
|
|
|
| 5 |
E |
1883 |
1674 |
9.00 |
|
|
|
| 6 |
E |
840 |
747 |
50.29 |
|
|
|
| 6 |
E |
840 |
747 |
50.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9344.7 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 8306.5 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.