Vibrational Frequencies calculated at MP3/6-311+G(3df,2p)
| 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' |
3678 |
3678 |
34.43 |
|
|
|
| 2 |
A' |
3547 |
3547 |
0.22 |
|
|
|
| 3 |
A' |
2979 |
2979 |
91.64 |
|
|
|
| 4 |
A' |
1725 |
1725 |
30.73 |
|
|
|
| 5 |
A' |
1472 |
1472 |
20.89 |
|
|
|
| 6 |
A' |
1424 |
1424 |
18.60 |
|
|
|
| 7 |
A' |
1090 |
1090 |
18.28 |
|
|
|
| 8 |
A" |
1174 |
1174 |
10.05 |
|
|
|
| 9 |
A" |
818 |
818 |
157.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8953.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8953.7 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.