Vibrational Frequencies calculated at MP4/TZVP
| 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 |
3850 |
3707 |
|
|
|
|
| 2 |
A |
3307 |
3184 |
|
|
|
|
| 3 |
A |
3158 |
3041 |
|
|
|
|
| 4 |
A |
1520 |
1463 |
|
|
|
|
| 5 |
A |
1384 |
1333 |
|
|
|
|
| 6 |
A |
1197 |
1153 |
|
|
|
|
| 7 |
A |
1077 |
1037 |
|
|
|
|
| 8 |
A |
722 |
695 |
|
|
|
|
| 9 |
A |
454 |
437 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8333.9 cm
-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8024.7 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.