Vibrational Frequencies calculated at MP3=FULL/6-31G
| 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 |
3168 |
4.33 |
|
|
|
| 2 |
A1 |
2832 |
2832 |
24.56 |
|
|
|
| 3 |
A1 |
1525 |
1525 |
40.07 |
|
|
|
| 4 |
A1 |
1348 |
1348 |
0.76 |
|
|
|
| 5 |
B1 |
815 |
815 |
106.61 |
|
|
|
| 6 |
B1 |
541 |
541 |
0.88 |
|
|
|
| 7 |
B2 |
3240 |
3240 |
0.65 |
|
|
|
| 8 |
B2 |
955 |
955 |
54.83 |
|
|
|
| 9 |
B2 |
492 |
492 |
1.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7457.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7457.5 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.