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 |
3168 |
3004 |
12.88 |
|
|
|
| 2 |
A1 |
2882 |
2732 |
18.71 |
|
|
|
| 3 |
A1 |
1530 |
1451 |
42.88 |
|
|
|
| 4 |
A1 |
1362 |
1292 |
1.44 |
|
|
|
| 5 |
B1 |
819 |
777 |
109.26 |
|
|
|
| 6 |
B1 |
657 |
623 |
0.02 |
|
|
|
| 7 |
B2 |
3237 |
3069 |
0.73 |
|
|
|
| 8 |
B2 |
984 |
933 |
65.98 |
|
|
|
| 9 |
B2 |
510 |
483 |
3.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7575.4 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 7181.5 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.