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 |
A' |
3257 |
3098 |
2.04 |
|
|
|
| 2 |
A' |
3167 |
3013 |
3.75 |
|
|
|
| 3 |
A' |
2485 |
2364 |
89.77 |
|
|
|
| 4 |
A' |
1554 |
1479 |
0.49 |
|
|
|
| 5 |
A' |
1099 |
1045 |
35.67 |
|
|
|
| 6 |
A' |
1016 |
967 |
0.63 |
|
|
|
| 7 |
A' |
807 |
768 |
0.62 |
|
|
|
| 8 |
A" |
967 |
920 |
59.31 |
|
|
|
| 9 |
A" |
894 |
851 |
28.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7622.8 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 7251.6 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.