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S1C2
Vibrational Frequencies calculated at ROMP2/TZVP
Geometric Data calculated at ROMP2/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at ROMP2/TZVP
| | hartrees |
| Energy at 0K | -113.735669 |
| Energy at 298.15K | |
| HF Energy | -113.386860 |
| Nuclear repulsion energy | 36.776135 |
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/TZVP
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.063 |
| C2 |
0.000 |
1.292 |
-0.031 |
| C3 |
0.000 |
-1.292 |
-0.031 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
| C1 | | 1.2957 | 1.2957 |
C2 | 1.2957 | | 2.5846 | C3 | 1.2957 | 2.5846 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| C2 |
C1 |
C3 |
171.693 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.238 |
|
|
|
| 2 |
C |
0.119 |
|
|
|
| 3 |
C |
0.119 |
|
|
|
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> |
31.729 |
| (<r2>)1/2 |
5.633 |