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 |
A1 |
2342 |
2342 |
55.88 |
|
|
|
2 |
A1 |
1007 |
1007 |
133.71 |
|
|
|
3 |
A1 |
878 |
878 |
78.03 |
|
|
|
4 |
A1 |
326 |
326 |
19.48 |
|
|
|
5 |
A2 |
752 |
752 |
0.00 |
|
|
|
6 |
B1 |
2352 |
2352 |
139.15 |
|
|
|
7 |
B1 |
728 |
728 |
141.41 |
|
|
|
8 |
B2 |
994 |
994 |
319.58 |
|
|
|
9 |
B2 |
921 |
921 |
1.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5149.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5149.5 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.