Vibrational Frequencies calculated at MP3/6-31+G**
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' |
3281 |
3053 |
0.01 |
|
|
|
2 |
A' |
1357 |
1262 |
19.75 |
|
|
|
3 |
A' |
1120 |
1042 |
175.33 |
|
|
|
4 |
A' |
638 |
594 |
22.75 |
|
|
|
5 |
A' |
364 |
339 |
0.30 |
|
|
|
6 |
A' |
179 |
166 |
0.00 |
|
|
|
7 |
A" |
1255 |
1168 |
92.46 |
|
|
|
8 |
A" |
729 |
679 |
164.14 |
|
|
|
9 |
A" |
305 |
283 |
0.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4613.3 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4292.7 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.