Vibrational Frequencies calculated at MP3=FULL/6-31G(2df,p)
| 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 |
3706 |
3706 |
35.91 |
|
|
|
| 2 |
A1 |
2665 |
2665 |
84.71 |
|
|
|
| 3 |
A1 |
1684 |
1684 |
76.93 |
|
|
|
| 4 |
A1 |
1406 |
1406 |
58.17 |
|
|
|
| 5 |
A1 |
1191 |
1191 |
0.42 |
|
|
|
| 6 |
A2 |
888 |
888 |
0.00 |
|
|
|
| 7 |
B1 |
1047 |
1047 |
35.03 |
|
|
|
| 8 |
B1 |
648 |
648 |
189.59 |
|
|
|
| 9 |
B2 |
3801 |
3801 |
32.95 |
|
|
|
| 10 |
B2 |
2747 |
2747 |
133.22 |
|
|
|
| 11 |
B2 |
1158 |
1158 |
36.41 |
|
|
|
| 12 |
B2 |
753 |
753 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10846.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10846.7 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.