Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3296 |
3106 |
13.15 |
|
|
|
| 2 |
A' |
1667 |
1570 |
9.40 |
|
|
|
| 3 |
A' |
1327 |
1250 |
8.84 |
|
|
|
| 4 |
A' |
993 |
935 |
99.16 |
|
|
|
| 5 |
A' |
890 |
838 |
94.10 |
|
|
|
| 6 |
A' |
656 |
618 |
11.43 |
|
|
|
| 7 |
A' |
401 |
378 |
0.04 |
|
|
|
| 8 |
A' |
289 |
272 |
0.40 |
|
|
|
| 9 |
A' |
179 |
168 |
0.84 |
|
|
|
| 10 |
A" |
815 |
768 |
30.33 |
|
|
|
| 11 |
A" |
478 |
450 |
2.94 |
|
|
|
| 12 |
A" |
212 |
199 |
0.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5600.5 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 5276.8 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.