Vibrational Frequencies calculated at MP2/Def2TZVPP
| 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 |
1327 |
1263 |
613.83 |
|
|
|
| 2 |
A1 |
996 |
948 |
102.44 |
|
|
|
| 3 |
A1 |
705 |
671 |
0.72 |
|
|
|
| 4 |
A1 |
349 |
332 |
58.96 |
|
|
|
| 5 |
A1 |
193 |
184 |
25.68 |
|
|
|
| 6 |
A2 |
107 |
102 |
0.00 |
|
|
|
| 7 |
B1 |
861 |
819 |
13.00 |
|
|
|
| 8 |
B1 |
107 |
102 |
53.95 |
|
|
|
| 9 |
B2 |
1584 |
1507 |
751.64 |
|
|
|
| 10 |
B2 |
734 |
699 |
15.92 |
|
|
|
| 11 |
B2 |
373 |
355 |
141.70 |
|
|
|
| 12 |
B2 |
353 |
336 |
1.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3844.3 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3657.8 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.