Vibrational Frequencies calculated at MP2/cc-pVQZ
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 |
2305 |
2186 |
0.00 |
341.12 |
0.00 |
0.00 |
2 |
E |
1004 |
952 |
0.00 |
14.91 |
0.75 |
0.86 |
2 |
E |
1004 |
952 |
0.00 |
14.91 |
0.75 |
0.86 |
3 |
T2 |
2308 |
2189 |
118.13 |
62.59 |
0.75 |
0.86 |
3 |
T2 |
2308 |
2189 |
118.13 |
62.59 |
0.75 |
0.86 |
3 |
T2 |
2308 |
2189 |
118.13 |
62.59 |
0.75 |
0.86 |
4 |
T2 |
951 |
902 |
152.48 |
1.22 |
0.75 |
0.86 |
4 |
T2 |
951 |
902 |
152.48 |
1.22 |
0.75 |
0.86 |
4 |
T2 |
951 |
902 |
152.48 |
1.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7045.2 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 6681.7 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.