Vibrational Frequencies calculated at MP3=FULL/daug-cc-pVDZ
| 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 |
3850 |
16.08 |
|
|
|
| 2 |
A |
1457 |
1457 |
0.20 |
|
|
|
| 3 |
A |
951 |
951 |
0.43 |
|
|
|
| 4 |
A |
422 |
422 |
159.17 |
|
|
|
| 5 |
B |
3848 |
3848 |
57.56 |
|
|
|
| 6 |
B |
1368 |
1368 |
104.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5948.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5948.3 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.