Vibrational Frequencies calculated at MP2/3-21G
| 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' |
785 |
750 |
0.00 |
|
|
|
| 2 |
A1' |
734 |
700 |
0.00 |
|
|
|
| 3 |
A2" |
866 |
826 |
103.37 |
|
|
|
| 4 |
A2" |
390 |
373 |
84.13 |
|
|
|
| 5 |
E' |
909 |
868 |
78.08 |
|
|
|
| 5 |
E' |
909 |
868 |
78.08 |
|
|
|
| 6 |
E' |
358 |
342 |
76.15 |
|
|
|
| 6 |
E' |
358 |
342 |
76.15 |
|
|
|
| 7 |
E' |
150 |
143 |
0.01 |
|
|
|
| 7 |
E' |
150 |
143 |
0.01 |
|
|
|
| 8 |
E" |
363 |
347 |
0.00 |
|
|
|
| 8 |
E" |
363 |
347 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3167.9 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 3023.8 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.