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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H5ClO2 (Carbonochloridic acid, ethyl ester)
1A C1
1910171554
InChI=1S/C3H5ClO2/c1-2-6-3(4)5/h2H2,1H3 INChIKey=RIFGWPKJUGCATF-UHFFFAOYSA-N
B1B95/6-31G*
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
-0.5487 |
0.6802 |
-0.0001 |
|
-0.5353 |
-0.6908 |
-0.0001 |
H2 |
-1.1490 |
-1.0906 |
0.8858 |
|
-1.1701 |
1.0679 |
0.8858 |
H3 |
-1.1492 |
-1.0904 |
-0.8861 |
|
-1.1703 |
1.0678 |
-0.8861 |
C4 |
-1.3791 |
-0.4962 |
-0.0001 |
|
-1.3886 |
0.4692 |
-0.0001 |
H5 |
-3.0152 |
0.5860 |
0.8862 |
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-3.0032 |
-0.6448 |
0.8862 |
H6 |
-3.4805 |
-0.8760 |
0.0001 |
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-3.4970 |
0.8078 |
0.0001 |
H7 |
-3.0154 |
0.5861 |
-0.8859 |
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-3.0034 |
-0.6450 |
-0.8859 |
C8 |
-2.8079 |
-0.0158 |
0.0001 |
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-2.8077 |
-0.0391 |
0.0001 |
O9 |
1.4681 |
1.5980 |
0.0001 |
|
1.4990 |
-1.5690 |
0.0001 |
Cl10 |
1.4684 |
-1.0069 |
0.0000 |
|
1.4484 |
1.0354 |
0.0000 |
C11 |
0.7690 |
0.6413 |
-0.0002 |
|
0.7814 |
-0.6261 |
-0.0002 |
Atom - Atom Distances (Å)
|
O1 |
H2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
O9 |
Cl10 |
C11 |
O1 |
| 2.0690 |
2.0690 |
1.4400 |
2.6226 |
3.3192 |
2.6226 |
2.3639 |
2.2158 |
2.6296 |
1.3183 |
H2 |
2.0690 |
| 1.7720 |
1.0913 |
2.5087 |
2.5033 |
3.0714 |
2.1660 |
3.8551 |
2.7645 |
2.7319 |
H3 |
2.0690 |
1.7720 |
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1.0913 |
3.0714 |
2.5033 |
2.5087 |
2.1660 |
3.8553 |
2.7648 |
2.7319 |
C4 |
1.4400 |
1.0913 |
1.0913 |
| 2.1526 |
2.1354 |
2.1526 |
1.5074 |
3.5345 |
2.8930 |
2.4307 |
H5 |
2.6226 |
2.5087 |
3.0714 |
2.1526 |
| 1.7717 |
1.7721 |
1.0910 |
4.6807 |
4.8400 |
3.8870 |
H6 |
3.3192 |
2.5033 |
2.5033 |
2.1354 |
1.7717 |
| 1.7717 |
1.0919 |
5.5325 |
4.9506 |
4.5122 |
H7 |
2.6226 |
3.0714 |
2.5087 |
2.1526 |
1.7721 |
1.7717 |
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1.0910 |
4.6809 |
4.8402 |
3.8871 |
C8 |
2.3639 |
2.1660 |
2.1660 |
1.5074 |
1.0910 |
1.0919 |
1.0910 |
| 4.5703 |
4.3896 |
3.6367 |
O9 |
2.2158 |
3.8551 |
3.8553 |
3.5345 |
4.6807 |
5.5325 |
4.6809 |
4.5703 |
| 2.6049 |
1.1849 |
Cl10 |
2.6296 |
2.7645 |
2.7648 |
2.8930 |
4.8400 |
4.9506 |
4.8402 |
4.3896 |
2.6049 |
| 1.7904 |
C11 |
1.3183 |
2.7319 |
2.7319 |
2.4307 |
3.8870 |
4.5122 |
3.8871 |
3.6367 |
1.1849 |
1.7904 |
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Maximum atom distance is 5.5325Å
between atoms H6 and O9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C4 |
C8 |
106.630 |
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O1 |
C11 |
O9 |
124.463 |
O1 |
C11 |
Cl10 |
114.687 |
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C4 |
O1 |
C11 |
123.525 |
O9 |
C11 |
Cl10 |
120.851 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C4 |
H2 |
108.863 |
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O1 |
C4 |
H3 |
108.863 |
H2 |
C4 |
H3 |
108.550 |
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H2 |
C4 |
C8 |
111.923 |
H3 |
C4 |
C8 |
111.923 |
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C4 |
C8 |
H5 |
110.858 |
C4 |
C8 |
H6 |
109.436 |
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C4 |
C8 |
H7 |
110.858 |
H5 |
C8 |
H6 |
108.508 |
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H5 |
C8 |
H7 |
108.609 |
H6 |
C8 |
H7 |
108.508 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.