Vibrational Frequencies calculated at MP2=FULL/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1888 |
1774 |
367.87 |
|
|
|
2 |
A' |
1090 |
1023 |
465.89 |
|
|
|
3 |
A' |
766 |
720 |
74.66 |
|
|
|
4 |
A' |
509 |
478 |
0.53 |
|
|
|
5 |
A' |
418 |
392 |
0.94 |
|
|
|
6 |
A" |
665 |
625 |
16.24 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2667.9 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2505.7 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.