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 |
3042 |
2857 |
59.57 |
150.00 |
0.16 |
0.27 |
2 |
A1 |
1765 |
1657 |
68.49 |
3.82 |
0.17 |
0.30 |
3 |
A1 |
1572 |
1477 |
6.53 |
16.89 |
0.47 |
0.64 |
4 |
B1 |
1212 |
1138 |
5.39 |
1.47 |
0.75 |
0.86 |
5 |
B2 |
3126 |
2936 |
104.21 |
97.21 |
0.75 |
0.86 |
6 |
B2 |
1284 |
1206 |
7.97 |
3.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6000.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5635.7 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.