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' |
3258 |
3258 |
4.97 |
|
|
|
| 2 |
A' |
3240 |
3240 |
2.58 |
|
|
|
| 3 |
A' |
3167 |
3167 |
0.91 |
|
|
|
| 4 |
A' |
1676 |
1676 |
23.76 |
|
|
|
| 5 |
A' |
1489 |
1489 |
15.49 |
|
|
|
| 6 |
A' |
1327 |
1327 |
54.59 |
|
|
|
| 7 |
A' |
1075 |
1075 |
5.41 |
|
|
|
| 8 |
A' |
550 |
550 |
9.08 |
|
|
|
| 9 |
A' |
316 |
316 |
0.09 |
|
|
|
| 10 |
A" |
1008 |
1008 |
50.21 |
|
|
|
| 11 |
A" |
973 |
973 |
18.62 |
|
|
|
| 12 |
A" |
565 |
565 |
17.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9321.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9321.2 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.