Vibrational Frequencies calculated at MP2/6-311G**
| 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 |
3167 |
3009 |
0.31 |
82.96 |
0.08 |
0.15 |
| 2 |
A1 |
1431 |
1360 |
0.21 |
14.99 |
0.58 |
0.74 |
| 3 |
A1 |
499 |
474 |
0.20 |
14.20 |
0.10 |
0.19 |
| 4 |
A1 |
122 |
116 |
0.02 |
4.67 |
0.43 |
0.60 |
| 5 |
A2 |
1094 |
1040 |
0.00 |
3.92 |
0.75 |
0.86 |
| 6 |
B1 |
3253 |
3091 |
2.82 |
48.81 |
0.75 |
0.86 |
| 7 |
B1 |
740 |
703 |
9.29 |
1.39 |
0.75 |
0.86 |
| 8 |
B2 |
1189 |
1130 |
105.87 |
0.11 |
0.75 |
0.86 |
| 9 |
B2 |
607 |
576 |
30.96 |
8.31 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6051.3 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5749.9 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.