Vibrational Frequencies calculated at MP2/3-21G*
| 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 |
3061 |
2912 |
1.15 |
|
|
|
| 2 |
A1 |
1810 |
1722 |
0.34 |
|
|
|
| 3 |
A1 |
1503 |
1430 |
13.82 |
|
|
|
| 4 |
B1 |
1186 |
1128 |
52.98 |
|
|
|
| 5 |
B2 |
3114 |
2963 |
16.22 |
|
|
|
| 6 |
B2 |
1019 |
969 |
5.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5846.6 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5561.9 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.