Vibrational Frequencies calculated at MP2=FULL/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 |
A' |
3365 |
3145 |
1.64 |
|
|
|
| 2 |
A' |
3311 |
3094 |
4.26 |
|
|
|
| 3 |
A' |
3205 |
2995 |
1.90 |
|
|
|
| 4 |
A' |
1872 |
1749 |
2.30 |
|
|
|
| 5 |
A' |
1467 |
1371 |
6.62 |
|
|
|
| 6 |
A' |
1125 |
1052 |
10.94 |
|
|
|
| 7 |
A' |
771 |
720 |
18.32 |
|
|
|
| 8 |
A" |
1066 |
996 |
81.15 |
|
|
|
| 9 |
A" |
996 |
931 |
9.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8588.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8025.5 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.