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 |
3221 |
3023 |
1.48 |
|
|
|
| 2 |
A1 |
1504 |
1412 |
0.22 |
|
|
|
| 3 |
A1 |
595 |
558 |
5.24 |
|
|
|
| 4 |
A1 |
181 |
170 |
0.11 |
|
|
|
| 5 |
A2 |
1161 |
1090 |
0.00 |
|
|
|
| 6 |
B1 |
3312 |
3109 |
0.99 |
|
|
|
| 7 |
B1 |
836 |
784 |
4.37 |
|
|
|
| 8 |
B2 |
1271 |
1193 |
67.77 |
|
|
|
| 9 |
B2 |
668 |
627 |
70.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6374.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 5982.8 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.