Vibrational Frequencies calculated at MP2=FULL/3-21G
| 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 |
3177 |
3034 |
13.03 |
124.42 |
0.12 |
0.21 |
| 2 |
A1 |
1553 |
1483 |
4.78 |
23.47 |
0.40 |
0.57 |
| 3 |
A1 |
866 |
827 |
2.00 |
11.40 |
0.40 |
0.57 |
| 4 |
B1 |
1007 |
961 |
96.96 |
0.09 |
0.75 |
0.86 |
| 5 |
B2 |
3277 |
3129 |
7.57 |
87.84 |
0.75 |
0.86 |
| 6 |
B2 |
994 |
949 |
8.89 |
9.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5437.7 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5192.0 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.