Vibrational Frequencies calculated at MP3=FULL/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
2988 |
2988 |
49.13 |
|
|
|
| 2 |
A1 |
1870 |
1870 |
87.12 |
|
|
|
| 3 |
A1 |
1578 |
1578 |
9.41 |
|
|
|
| 4 |
B1 |
1228 |
1228 |
4.92 |
|
|
|
| 5 |
B2 |
3062 |
3062 |
93.74 |
|
|
|
| 6 |
B2 |
1302 |
1302 |
14.15 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6013.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6013.8 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.