Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
2771 |
2627 |
0.18 |
|
|
|
| 2 |
A' |
2094 |
1985 |
0.43 |
|
|
|
| 3 |
A' |
1046 |
992 |
14.98 |
|
|
|
| 4 |
A' |
691 |
655 |
0.23 |
|
|
|
| 5 |
A' |
384 |
364 |
4.14 |
|
|
|
| 6 |
A" |
408 |
387 |
0.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3696.9 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 3504.7 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.