Vibrational Frequencies calculated at MP3=FULL/3-21G*
| 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' |
3616 |
3616 |
72.42 |
|
|
|
| 2 |
A' |
3186 |
3186 |
3.58 |
|
|
|
| 3 |
A' |
1854 |
1854 |
233.73 |
|
|
|
| 4 |
A' |
1479 |
1479 |
5.77 |
|
|
|
| 5 |
A' |
1043 |
1043 |
223.81 |
|
|
|
| 6 |
A' |
947 |
947 |
55.03 |
|
|
|
| 7 |
A' |
782 |
782 |
108.78 |
|
|
|
| 8 |
A' |
334 |
334 |
18.62 |
|
|
|
| 9 |
A" |
3258 |
3258 |
0.44 |
|
|
|
| 10 |
A" |
892 |
892 |
63.37 |
|
|
|
| 11 |
A" |
686 |
686 |
119.26 |
|
|
|
| 12 |
A" |
330 |
330 |
1.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9202.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9202.8 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.