Vibrational Frequencies calculated at MP3/6-31G*
| 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 |
3245 |
3045 |
1.89 |
|
|
|
| 2 |
A1 |
1728 |
1622 |
54.59 |
|
|
|
| 3 |
A1 |
1456 |
1367 |
0.06 |
|
|
|
| 4 |
A1 |
627 |
589 |
14.21 |
|
|
|
| 5 |
A1 |
312 |
292 |
0.13 |
|
|
|
| 6 |
A2 |
714 |
670 |
0.00 |
|
|
|
| 7 |
B1 |
904 |
849 |
53.36 |
|
|
|
| 8 |
B1 |
477 |
447 |
2.87 |
|
|
|
| 9 |
B2 |
3341 |
3136 |
0.00 |
|
|
|
| 10 |
B2 |
1153 |
1082 |
101.28 |
|
|
|
| 11 |
B2 |
837 |
785 |
67.68 |
|
|
|
| 12 |
B2 |
388 |
364 |
0.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7589.8 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7123.8 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.