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S1C2
Vibrational Frequencies calculated at ROMP2/6-31G
Geometric Data calculated at ROMP2/6-31G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at ROMP2/6-31G
| hartrees |
Energy at 0K | -113.547701 |
Energy at 298.15K | |
HF Energy | -113.311634 |
Nuclear repulsion energy | 36.070996 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at ROMP2/6-31G
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.097 |
C2 |
0.000 |
1.314 |
-0.048 |
C3 |
0.000 |
-1.314 |
-0.048 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C1 | | 1.3219 | 1.3219 |
C2 | 1.3219 | | 2.6280 | C3 | 1.3219 | 2.6280 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
C3 |
167.424 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.638 |
|
|
|
2 |
C |
0.319 |
|
|
|
3 |
C |
0.319 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
32.227 |
(<r2>)1/2 |
5.677 |