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' |
3551 |
3304 |
3.92 |
|
|
|
2 |
A' |
3266 |
3039 |
36.88 |
|
|
|
3 |
A' |
3159 |
2940 |
33.37 |
|
|
|
4 |
A' |
1765 |
1643 |
16.28 |
|
|
|
5 |
A' |
1547 |
1439 |
3.48 |
|
|
|
6 |
A' |
1423 |
1324 |
38.86 |
|
|
|
7 |
A' |
1104 |
1027 |
37.50 |
|
|
|
8 |
A" |
1202 |
1119 |
50.08 |
|
|
|
9 |
A" |
1112 |
1035 |
11.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9064.5 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8434.5 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.