Vibrational Frequencies calculated at MP2=FULL/6-31+G**
| 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' |
3260 |
3062 |
20.09 |
|
|
|
| 2 |
A' |
1173 |
1101 |
102.51 |
|
|
|
| 3 |
A' |
1080 |
1014 |
8.03 |
|
|
|
| 4 |
A' |
537 |
504 |
5.50 |
|
|
|
| 5 |
A" |
1370 |
1287 |
59.28 |
|
|
|
| 6 |
A" |
1191 |
1118 |
281.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4305.4 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4043.6 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.