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' |
3341 |
3122 |
1.53 |
|
|
|
| 2 |
A' |
3235 |
3023 |
2.56 |
|
|
|
| 3 |
A' |
2506 |
2342 |
117.54 |
|
|
|
| 4 |
A' |
1521 |
1421 |
0.53 |
|
|
|
| 5 |
A' |
1078 |
1007 |
39.21 |
|
|
|
| 6 |
A' |
1015 |
948 |
2.98 |
|
|
|
| 7 |
A' |
777 |
726 |
0.80 |
|
|
|
| 8 |
A" |
943 |
881 |
31.62 |
|
|
|
| 9 |
A" |
881 |
823 |
46.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7648.2 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7146.5 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.