Vibrational Frequencies calculated at MP3=FULL/6-311+G(3df,2p)
| 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 |
3685 |
3685 |
29.37 |
|
|
|
| 2 |
A1 |
2619 |
2619 |
102.10 |
|
|
|
| 3 |
A1 |
1680 |
1680 |
85.94 |
|
|
|
| 4 |
A1 |
1389 |
1389 |
73.15 |
|
|
|
| 5 |
A1 |
1177 |
1177 |
0.94 |
|
|
|
| 6 |
A2 |
871 |
871 |
0.00 |
|
|
|
| 7 |
B1 |
1040 |
1040 |
29.63 |
|
|
|
| 8 |
B1 |
639 |
639 |
186.08 |
|
|
|
| 9 |
B2 |
3783 |
3783 |
34.03 |
|
|
|
| 10 |
B2 |
2699 |
2699 |
163.76 |
|
|
|
| 11 |
B2 |
1157 |
1157 |
36.77 |
|
|
|
| 12 |
B2 |
755 |
755 |
0.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10746.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10746.2 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.