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 |
A' |
3226 |
3157 |
|
|
|
|
| 2 |
A' |
3129 |
3063 |
|
|
|
|
| 3 |
A' |
3006 |
2942 |
|
|
|
|
| 4 |
A' |
1656 |
1621 |
|
|
|
|
| 5 |
A' |
1483 |
1452 |
|
|
|
|
| 6 |
A' |
1373 |
1343 |
|
|
|
|
| 7 |
A' |
1101 |
1077 |
|
|
|
|
| 8 |
A" |
1174 |
1150 |
|
|
|
|
| 9 |
A" |
1081 |
1058 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8614.3 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8431.7 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.