Vibrational Frequencies calculated at MP2/6-311+G(3df,2p)
| 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' |
3201 |
3020 |
13.12 |
|
|
|
| 2 |
A' |
1503 |
1417 |
4.85 |
|
|
|
| 3 |
A' |
1197 |
1129 |
128.52 |
|
|
|
| 4 |
A' |
648 |
611 |
40.91 |
|
|
|
| 5 |
A" |
3364 |
3174 |
3.91 |
|
|
|
| 6 |
A" |
1202 |
1134 |
7.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5557.0 cm
-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 5242.5 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.