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 |
3167 |
3003 |
0.02 |
|
|
|
| 2 |
A1 |
2375 |
2251 |
32.21 |
|
|
|
| 3 |
A1 |
1489 |
1411 |
2.72 |
|
|
|
| 4 |
A1 |
1017 |
965 |
34.75 |
|
|
|
| 5 |
A1 |
964 |
914 |
29.03 |
|
|
|
| 6 |
A2 |
765 |
725 |
0.00 |
|
|
|
| 7 |
B1 |
841 |
797 |
51.08 |
|
|
|
| 8 |
B1 |
464 |
440 |
27.29 |
|
|
|
| 9 |
B2 |
3258 |
3089 |
0.44 |
|
|
|
| 10 |
B2 |
2397 |
2272 |
98.42 |
|
|
|
| 11 |
B2 |
880 |
834 |
76.43 |
|
|
|
| 12 |
B2 |
498 |
473 |
6.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9057.5 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8586.5 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.