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 |
3656 |
3578 |
|
|
|
|
| 2 |
A |
3440 |
3367 |
|
|
|
|
| 3 |
A |
1595 |
1561 |
|
|
|
|
| 4 |
A |
1247 |
1221 |
|
|
|
|
| 5 |
A |
1106 |
1083 |
|
|
|
|
| 6 |
A |
909 |
890 |
|
|
|
|
| 7 |
A |
682 |
668 |
|
|
|
|
| 8 |
A |
528 |
517 |
|
|
|
|
| 9 |
A |
148 |
145 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6655.1 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 6514.0 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.