Vibrational Frequencies calculated at MP2/6-31G*
| 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' |
803 |
757 |
0.00 |
9.31 |
0.00 |
0.00 |
| 2 |
A1' |
682 |
643 |
0.00 |
1.54 |
0.75 |
0.86 |
| 3 |
A2" |
1018 |
960 |
390.17 |
0.00 |
0.00 |
0.00 |
| 4 |
A2" |
553 |
521 |
53.53 |
0.00 |
0.00 |
0.00 |
| 5 |
E' |
1044 |
984 |
264.88 |
0.50 |
0.75 |
0.86 |
| 5 |
E' |
1044 |
984 |
264.88 |
0.50 |
0.75 |
0.86 |
| 6 |
E' |
515 |
485 |
44.60 |
0.70 |
0.75 |
0.86 |
| 6 |
E' |
515 |
485 |
44.60 |
0.70 |
0.75 |
0.86 |
| 7 |
E' |
180 |
170 |
0.07 |
0.24 |
0.75 |
0.86 |
| 7 |
E' |
180 |
170 |
0.07 |
0.24 |
0.75 |
0.86 |
| 8 |
E" |
487 |
459 |
0.00 |
1.06 |
0.75 |
0.86 |
| 8 |
E" |
487 |
459 |
0.00 |
1.06 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3754.1 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 3540.1 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.