Vibrational Frequencies calculated at MP4=FULL/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2941 |
2878 |
|
|
|
|
| 2 |
A1 |
1189 |
1163 |
|
|
|
|
| 3 |
A1 |
624 |
611 |
|
|
|
|
| 4 |
E |
3012 |
2949 |
|
|
|
|
| 4 |
E |
3012 |
2948 |
|
|
|
|
| 5 |
E |
1547 |
1514 |
|
|
|
|
| 5 |
E |
1546 |
1513 |
|
|
|
|
| 6 |
E |
518 |
507 |
|
|
|
|
| 6 |
E |
518 |
507 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7453.3 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 7295.3 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.