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 |
3136 |
2970 |
15.83 |
134.04 |
0.13 |
0.23 |
| 2 |
A1 |
1499 |
1420 |
3.05 |
13.02 |
0.42 |
0.59 |
| 3 |
A1 |
902 |
855 |
0.16 |
15.66 |
0.26 |
0.41 |
| 4 |
B1 |
963 |
912 |
71.70 |
0.01 |
0.75 |
0.86 |
| 5 |
B2 |
3245 |
3074 |
2.40 |
93.90 |
0.75 |
0.86 |
| 6 |
B2 |
964 |
913 |
10.33 |
4.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5354.7 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5071.5 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.