Jump to
S1C2
Geometric Data calculated at AM1
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.087 |
| H2 |
0.000 |
1.030 |
-0.173 |
| H3 |
0.000 |
-1.030 |
-0.173 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
| C1 | | 1.0619 | 1.0619 |
H2 | 1.0619 | | 2.0593 | H3 | 1.0619 | 2.0593 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
H3 |
151.685 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at AM1
| | hartrees |
| Energy at 0K | |
| Energy at 298.15K | 0.124342 |
| HF Energy | 0.124342 |
| Nuclear repulsion energy | 8.974016 |
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 AM1
Point Group is D∞h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| C1 |
0.000 |
0.000 |
0.000 |
| H2 |
0.000 |
0.000 |
1.057 |
| H3 |
0.000 |
0.000 |
-1.057 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
H3 |
| C1 | | 1.0573 | 1.0573 |
H2 | 1.0573 | | 2.1145 | H3 | 1.0573 | 2.1145 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| H2 |
C1 |
H3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability