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' |
3504 |
3398 |
|
|
|
|
| 2 |
A' |
3337 |
3236 |
|
|
|
|
| 3 |
A' |
2739 |
2657 |
|
|
|
|
| 4 |
A' |
1772 |
1719 |
|
|
|
|
| 5 |
A' |
1442 |
1398 |
|
|
|
|
| 6 |
A' |
1320 |
1280 |
|
|
|
|
| 7 |
A' |
1088 |
1055 |
|
|
|
|
| 8 |
A" |
1171 |
1136 |
|
|
|
|
| 9 |
A" |
909 |
881 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8641.1 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8380.1 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.