Vibrational Frequencies calculated at MP2/6-31+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 |
A1 |
3231 |
3039 |
11.73 |
|
|
|
2 |
A1 |
2912 |
2739 |
23.80 |
|
|
|
3 |
A1 |
1522 |
1431 |
52.97 |
|
|
|
4 |
A1 |
1307 |
1230 |
1.74 |
|
|
|
5 |
B1 |
727 |
684 |
108.14 |
|
|
|
6 |
B1 |
583 |
548 |
3.95 |
|
|
|
7 |
B2 |
3317 |
3120 |
1.74 |
|
|
|
8 |
B2 |
932 |
876 |
56.55 |
|
|
|
9 |
B2 |
409 |
385 |
2.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7469.7 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 7026.0 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.