Vibrational Frequencies calculated at MP3/cc-pVTZ
| 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 |
2682 |
2534 |
32.46 |
|
|
|
| 2 |
A1 |
2204 |
2082 |
97.78 |
|
|
|
| 3 |
A1 |
1448 |
1368 |
55.69 |
|
|
|
| 4 |
A1 |
1041 |
983 |
0.06 |
|
|
|
| 5 |
A2 |
854 |
806 |
0.00 |
|
|
|
| 6 |
B1 |
2807 |
2652 |
75.65 |
|
|
|
| 7 |
B1 |
1075 |
1016 |
1.12 |
|
|
|
| 8 |
B2 |
2104 |
1988 |
0.11 |
|
|
|
| 9 |
B2 |
731 |
691 |
0.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7472.9 cm
-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 7059.7 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.