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' |
3239 |
3057 |
|
|
|
|
| 2 |
A' |
3215 |
3034 |
|
|
|
|
| 3 |
A' |
1685 |
1590 |
|
|
|
|
| 4 |
A' |
1355 |
1279 |
|
|
|
|
| 5 |
A' |
1253 |
1183 |
|
|
|
|
| 6 |
A' |
1071 |
1011 |
|
|
|
|
| 7 |
A' |
820 |
774 |
|
|
|
|
| 8 |
A' |
663 |
626 |
|
|
|
|
| 9 |
A' |
195 |
184 |
|
|
|
|
| 10 |
A" |
872 |
823 |
|
|
|
|
| 11 |
A" |
749 |
707 |
|
|
|
|
| 12 |
A" |
450 |
424 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7782.8 cm
-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 7345.4 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.