Jump to
S2C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -77.023791 |
Energy at 298.15K | |
HF Energy | -76.767000 |
Nuclear repulsion energy | 23.765366 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.483 |
C2 |
0.000 |
0.000 |
0.826 |
H3 |
0.000 |
0.934 |
-1.029 |
H4 |
0.000 |
-0.934 |
-1.029 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C1 | | 1.3086 | 1.0823 | 1.0823 |
C2 | 1.3086 | | 2.0772 | 2.0772 | H3 | 1.0823 | 2.0772 | | 1.8682 | H4 | 1.0823 | 2.0772 | 1.8682 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
C1 |
H3 |
120.342 |
|
C2 |
C1 |
H4 |
120.342 |
H3 |
C1 |
H4 |
119.316 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -76.948996 |
Energy at 298.15K | |
HF Energy | -76.737105 |
Nuclear repulsion energy | 23.724955 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
-0.482 |
C2 |
0.000 |
0.000 |
0.829 |
H3 |
0.000 |
0.928 |
-1.042 |
H4 |
0.000 |
-0.928 |
-1.042 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
H3 |
H4 |
C1 | | 1.3105 | 1.0845 | 1.0845 |
C2 | 1.3105 | | 2.0887 | 2.0887 | H3 | 1.0845 | 2.0887 | | 1.8568 | H4 | 1.0845 | 2.0887 | 1.8568 | |
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability