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' |
2612 |
2477 |
0.00 |
|
|
|
2 |
A2" |
1176 |
1115 |
90.58 |
|
|
|
3 |
E' |
2749 |
2607 |
129.18 |
|
|
|
3 |
E' |
2749 |
2607 |
129.18 |
|
|
|
4 |
E' |
1241 |
1177 |
16.81 |
|
|
|
4 |
E' |
1241 |
1177 |
16.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5883.2 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 5579.7 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.