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 |
A1 |
1331 |
1257 |
572.10 |
|
|
|
| 2 |
A1 |
992 |
937 |
111.15 |
|
|
|
| 3 |
A1 |
706 |
667 |
1.23 |
|
|
|
| 4 |
A1 |
364 |
343 |
49.01 |
|
|
|
| 5 |
A1 |
206 |
194 |
21.86 |
|
|
|
| 6 |
A2 |
109 |
103 |
0.00 |
|
|
|
| 7 |
B1 |
861 |
813 |
12.23 |
|
|
|
| 8 |
B1 |
110 |
104 |
50.52 |
|
|
|
| 9 |
B2 |
1608 |
1519 |
744.18 |
|
|
|
| 10 |
B2 |
737 |
696 |
18.42 |
|
|
|
| 11 |
B2 |
386 |
365 |
140.52 |
|
|
|
| 12 |
B2 |
370 |
349 |
3.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3889.6 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 3673.8 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.