Vibrational Frequencies calculated at MP2=FULL/STO-3G
| 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 |
1157 |
1028 |
129.18 |
|
|
|
| 2 |
A1 |
622 |
553 |
5.90 |
|
|
|
| 3 |
A1 |
399 |
355 |
28.53 |
|
|
|
| 4 |
B1 |
310 |
275 |
0.00 |
|
|
|
| 5 |
B2 |
1052 |
935 |
0.00 |
|
|
|
| 6 |
B2 |
329 |
292 |
0.00 |
|
|
|
| 7 |
E |
2095 |
1862 |
2484.97 |
|
|
|
| 7 |
E |
2095 |
1862 |
2484.97 |
|
|
|
| 8 |
E |
410 |
364 |
16.40 |
|
|
|
| 8 |
E |
410 |
364 |
16.40 |
|
|
|
| 9 |
E |
341 |
303 |
0.27 |
|
|
|
| 9 |
E |
341 |
303 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4779.8 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 4248.8 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.