All results from a given calculation for C3H5ClO2 (Carbonochloridic acid, ethyl ester)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C1 |
1A |
Energy calculated at MP3/6-31+G**
| hartrees |
Energy at 0K | -726.660930 |
Energy at 298.15K | |
HF Energy | -725.728434 |
Nuclear repulsion energy | 292.981014 |
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 C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.547 |
0.682 |
0.000 |
H2 |
1.157 |
-1.091 |
-0.884 |
H3 |
1.157 |
-1.091 |
0.884 |
C4 |
1.377 |
-0.496 |
-0.000 |
H5 |
3.006 |
0.593 |
-0.884 |
H6 |
3.481 |
-0.864 |
-0.000 |
H7 |
3.006 |
0.592 |
0.884 |
C8 |
2.808 |
-0.009 |
0.000 |
O9 |
-1.477 |
1.596 |
0.000 |
Cl10 |
-1.460 |
-1.009 |
-0.000 |
C11 |
-0.776 |
0.638 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
O9 |
Cl10 |
C11 |
O1 | | 2.0734 | 2.0734 | 1.4411 | 2.6143 | 3.3169 | 2.6143 | 2.3647 | 2.2201 | 2.6247 | 1.3233 |
H2 | 2.0734 | | 1.7685 | 1.0883 | 2.5006 | 2.4972 | 3.0626 | 2.1636 | 3.8649 | 2.7637 | 2.7397 | H3 | 2.0734 | 1.7685 | | 1.0883 | 3.0626 | 2.4972 | 2.5006 | 2.1636 | 3.8649 | 2.7637 | 2.7396 | C4 | 1.4411 | 1.0883 | 1.0883 | | 2.1495 | 2.1366 | 2.1495 | 1.5125 | 3.5379 | 2.8828 | 2.4326 | H5 | 2.6143 | 2.5006 | 3.0626 | 2.1495 | | 1.7691 | 1.7677 | 1.0871 | 4.6773 | 4.8261 | 3.8835 | H6 | 3.3169 | 2.4972 | 2.4972 | 2.1366 | 1.7691 | | 1.7691 | 1.0884 | 5.5346 | 4.9436 | 4.5141 | H7 | 2.6143 | 3.0626 | 2.5006 | 2.1495 | 1.7677 | 1.7691 | | 1.0871 | 4.6773 | 4.8260 | 3.8835 | C8 | 2.3647 | 2.1636 | 2.1636 | 1.5125 | 1.0871 | 1.0884 | 1.0871 | | 4.5755 | 4.3843 | 3.6419 | O9 | 2.2201 | 3.8649 | 3.8649 | 3.5379 | 4.6773 | 5.5346 | 4.6773 | 4.5755 | | 2.6051 | 1.1872 | Cl10 | 2.6247 | 2.7637 | 2.7637 | 2.8828 | 4.8261 | 4.9436 | 4.8260 | 4.3843 | 2.6051 | | 1.7834 | C11 | 1.3233 | 2.7397 | 2.7396 | 2.4326 | 3.8835 | 4.5141 | 3.8835 | 3.6419 | 1.1872 | 1.7834 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C4 |
H2 |
109.324 |
|
O1 |
C4 |
H3 |
109.324 |
O1 |
C4 |
C8 |
106.354 |
|
O1 |
C11 |
O9 |
124.246 |
O1 |
C11 |
Cl10 |
114.503 |
|
H2 |
C4 |
H3 |
108.690 |
H2 |
C4 |
C8 |
111.548 |
|
H3 |
C4 |
C8 |
111.548 |
C4 |
O1 |
C11 |
123.220 |
|
C4 |
C8 |
H5 |
110.488 |
C4 |
C8 |
H6 |
109.390 |
|
C4 |
C8 |
H7 |
110.488 |
H5 |
C8 |
H6 |
108.823 |
|
H5 |
C8 |
H7 |
108.790 |
H6 |
C8 |
H7 |
108.823 |
|
O9 |
C11 |
Cl10 |
121.251 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability