Vibrational Frequencies calculated at MP2=FULL/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 |
3214 |
3019 |
1.37 |
|
|
|
2 |
A1 |
1493 |
1402 |
0.42 |
|
|
|
3 |
A1 |
599 |
563 |
4.20 |
|
|
|
4 |
A1 |
179 |
168 |
0.10 |
|
|
|
5 |
A2 |
1166 |
1095 |
0.00 |
|
|
|
6 |
B1 |
3312 |
3111 |
2.99 |
|
|
|
7 |
B1 |
859 |
807 |
4.19 |
|
|
|
8 |
B2 |
1282 |
1204 |
84.22 |
|
|
|
9 |
B2 |
675 |
634 |
78.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6389.4 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6000.9 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.