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 |
A1 |
1806 |
1725 |
112.23 |
|
|
|
| 2 |
A1 |
1025 |
978 |
109.35 |
|
|
|
| 3 |
A1 |
589 |
563 |
5.36 |
|
|
|
| 4 |
A1 |
397 |
379 |
0.53 |
|
|
|
| 5 |
A1 |
231 |
220 |
0.00 |
|
|
|
| 6 |
A2 |
158 |
151 |
0.00 |
|
|
|
| 7 |
B1 |
647 |
617 |
23.58 |
|
|
|
| 8 |
B1 |
316 |
301 |
0.00 |
|
|
|
| 9 |
B2 |
1368 |
1306 |
75.36 |
|
|
|
| 10 |
B2 |
919 |
878 |
89.79 |
|
|
|
| 11 |
B2 |
455 |
434 |
1.72 |
|
|
|
| 12 |
B2 |
177 |
169 |
3.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4043.6 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3860.8 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.