Vibrational Frequencies calculated at MP2/cc-pVDZ
| 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 |
1328 |
1265 |
622.61 |
|
|
|
| 2 |
A1 |
983 |
936 |
126.02 |
|
|
|
| 3 |
A1 |
697 |
664 |
0.39 |
|
|
|
| 4 |
A1 |
353 |
336 |
45.87 |
|
|
|
| 5 |
A1 |
203 |
193 |
22.45 |
|
|
|
| 6 |
A2 |
117 |
111 |
0.00 |
|
|
|
| 7 |
B1 |
853 |
812 |
16.52 |
|
|
|
| 8 |
B1 |
115 |
109 |
54.78 |
|
|
|
| 9 |
B2 |
1615 |
1539 |
806.10 |
|
|
|
| 10 |
B2 |
732 |
697 |
12.30 |
|
|
|
| 11 |
B2 |
379 |
361 |
121.56 |
|
|
|
| 12 |
B2 |
358 |
341 |
12.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3865.2 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3681.6 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.