Vibrational Frequencies calculated at MP2=FULL/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' |
3013 |
2861 |
37.70 |
|
|
|
| 2 |
A' |
1784 |
1693 |
227.22 |
|
|
|
| 3 |
A' |
1380 |
1310 |
7.30 |
|
|
|
| 4 |
A' |
1062 |
1008 |
76.69 |
|
|
|
| 5 |
A' |
502 |
477 |
38.34 |
|
|
|
| 6 |
A" |
1032 |
980 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4386.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4164.2 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.