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' |
3343 |
3110 |
1.72 |
|
|
|
2 |
A' |
3246 |
3020 |
4.87 |
|
|
|
3 |
A' |
2468 |
2296 |
124.80 |
|
|
|
4 |
A' |
1529 |
1423 |
1.15 |
|
|
|
5 |
A' |
1086 |
1010 |
42.78 |
|
|
|
6 |
A' |
1022 |
951 |
4.02 |
|
|
|
7 |
A' |
786 |
731 |
0.99 |
|
|
|
8 |
A" |
939 |
874 |
51.84 |
|
|
|
9 |
A" |
873 |
813 |
39.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7645.8 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 7114.4 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.