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 |
3142 |
2949 |
40.51 |
|
|
|
2 |
A1 |
1611 |
1512 |
4.47 |
|
|
|
3 |
A1 |
1167 |
1096 |
103.07 |
|
|
|
4 |
A1 |
531 |
498 |
5.97 |
|
|
|
5 |
A2 |
1313 |
1232 |
0.00 |
|
|
|
6 |
B1 |
3216 |
3018 |
56.95 |
|
|
|
7 |
B1 |
1221 |
1146 |
22.07 |
|
|
|
8 |
B2 |
1529 |
1435 |
47.46 |
|
|
|
9 |
B2 |
1188 |
1115 |
198.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7459.2 cm
-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 7001.2 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.