Vibrational Frequencies calculated at MP2/CEP-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 |
A' |
3233 |
3124 |
35.06 |
|
|
|
| 2 |
A' |
1044 |
1009 |
79.59 |
|
|
|
| 3 |
A' |
1020 |
986 |
28.75 |
|
|
|
| 4 |
A' |
475 |
459 |
9.33 |
|
|
|
| 5 |
A" |
1291 |
1247 |
31.93 |
|
|
|
| 6 |
A" |
1068 |
1032 |
249.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4065.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3928.1 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.