Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
1942 |
1834 |
170.60 |
|
|
|
| 2 |
A' |
1314 |
1241 |
215.43 |
|
|
|
| 3 |
A' |
787 |
743 |
82.00 |
|
|
|
| 4 |
A' |
768 |
725 |
110.94 |
|
|
|
| 5 |
A' |
509 |
480 |
179.12 |
|
|
|
| 6 |
A' |
397 |
375 |
49.11 |
|
|
|
| 7 |
A' |
228 |
216 |
0.18 |
|
|
|
| 8 |
A" |
733 |
693 |
7.52 |
|
|
|
| 9 |
A" |
127 |
120 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3402.0 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3213.2 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.