Vibrational Frequencies calculated at MP3=FULL/daug-cc-pVTZ
| 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 |
3898 |
3898 |
17.56 |
|
|
|
| 2 |
A |
1475 |
1475 |
0.29 |
|
|
|
| 3 |
A |
1002 |
1002 |
0.46 |
|
|
|
| 4 |
A |
404 |
404 |
164.94 |
|
|
|
| 5 |
B |
3899 |
3899 |
65.22 |
|
|
|
| 6 |
B |
1367 |
1367 |
107.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6022.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6022.3 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.