Vibrational Frequencies calculated at MP2=FULL/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 |
2975 |
2818 |
61.08 |
165.21 |
0.17 |
0.29 |
| 2 |
A1 |
1784 |
1690 |
64.26 |
1.50 |
0.58 |
0.74 |
| 3 |
A1 |
1572 |
1489 |
6.73 |
15.70 |
0.58 |
0.73 |
| 4 |
B1 |
1204 |
1141 |
3.85 |
1.91 |
0.75 |
0.86 |
| 5 |
B2 |
3047 |
2886 |
144.46 |
90.25 |
0.75 |
0.86 |
| 6 |
B2 |
1295 |
1226 |
12.34 |
4.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5939.1 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5624.9 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.