Vibrational Frequencies calculated at MP4/6-311+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' |
3850 |
3633 |
|
|
|
|
| 2 |
A' |
3463 |
3268 |
|
|
|
|
| 3 |
A' |
1668 |
1575 |
|
|
|
|
| 4 |
A' |
1407 |
1327 |
|
|
|
|
| 5 |
A' |
1161 |
1095 |
|
|
|
|
| 6 |
A' |
926 |
874 |
|
|
|
|
| 7 |
A" |
3550 |
3350 |
|
|
|
|
| 8 |
A" |
1333 |
1259 |
|
|
|
|
| 9 |
A" |
419 |
395 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8887.6 cm
-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 8388.1 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.