Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
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' |
3699 |
3699 |
25.23 |
|
|
|
2 |
A' |
3571 |
3571 |
0.38 |
|
|
|
3 |
A' |
3010 |
3010 |
96.02 |
|
|
|
4 |
A' |
1730 |
1730 |
22.62 |
|
|
|
5 |
A' |
1481 |
1481 |
15.95 |
|
|
|
6 |
A' |
1441 |
1441 |
16.83 |
|
|
|
7 |
A' |
1092 |
1092 |
18.82 |
|
|
|
8 |
A" |
1192 |
1192 |
9.89 |
|
|
|
9 |
A" |
825 |
825 |
163.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9020.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9020.0 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.