Vibrational Frequencies calculated at MP4/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3240 |
3142 |
|
|
|
|
| 2 |
A' |
3165 |
3070 |
|
|
|
|
| 3 |
A' |
3078 |
2985 |
|
|
|
|
| 4 |
A' |
1742 |
1690 |
|
|
|
|
| 5 |
A' |
1494 |
1449 |
|
|
|
|
| 6 |
A' |
1143 |
1108 |
|
|
|
|
| 7 |
A' |
796 |
772 |
|
|
|
|
| 8 |
A" |
1056 |
1025 |
|
|
|
|
| 9 |
A" |
983 |
953 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8348.4 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8096.3 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.