Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C₃H₅ClO₂ (Carbonochloridic acid, ethyl ester)

using model chemistry: MP2/6-31+G**

States and conformations

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.545	0.685	-0.000
H2	-1.165	-1.086	0.887
H3	-1.165	-1.086	-0.887
C4	-1.385	-0.494	0.000
H5	-3.007	0.604	0.885
H6	-3.487	-0.852	0.000
H7	-3.007	0.604	-0.886
C8	-2.811	0.003	-0.000
O9	1.501	1.598	0.000
Cl10	1.450	-1.020	-0.000
C11	0.784	0.638	-0.000

Atom - Atom Distances (Å)

	O1	H2	H3	C4	H5	H6	H7	C8	O9	Cl10	C11
O1		2.0755	2.0755	1.4471	2.6176	3.3196	2.6176	2.3670	2.2405	2.6236	1.3290
H2	2.0755		1.7743	1.0894	2.5002	2.4971	3.0648	2.1643	3.8858	2.7620	2.7490
H3	2.0755	1.7743		1.0894	3.0648	2.4971	2.5002	2.1643	3.8858	2.7619	2.7490
C4	1.4471	1.0894	1.0894		2.1494	2.1327	2.1494	1.5103	3.5642	2.8833	2.4460
H5	2.6176	2.5002	3.0648	2.1494		1.7709	1.7710	1.0882	4.7002	4.8253	3.8924
H6	3.3196	2.4971	2.4971	2.1327	1.7709		1.7709	1.0897	5.5576	4.9400	4.5233
H7	2.6176	3.0648	2.5002	2.1494	1.7710	1.7709		1.0882	4.7002	4.8252	3.8924
C8	2.3670	2.1643	2.1643	1.5103	1.0882	1.0897	1.0882		4.5981	4.3822	3.6506
O9	2.2405	3.8858	3.8858	3.5642	4.7002	5.5576	4.7002	4.5981		2.6181	1.1983
Cl10	2.6236	2.7620	2.7619	2.8833	4.8253	4.9400	4.8252	4.3822	2.6181		1.7869
C11	1.3290	2.7490	2.7490	2.4460	3.8924	4.5233	3.8924	3.6506	1.1983	1.7869

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O1	C4	H2	109.005		O1	C4	H3	109.005
O1	C4	C8	106.308		O1	C11	O9	124.790
O1	C11	Cl10	113.898		H2	C4	H3	109.047
H2	C4	C8	111.692		H3	C4	C8	111.692
C4	O1	C11	123.495		C4	C8	H5	110.562
C4	C8	H6	109.149		C4	C8	H7	110.562
H5	C8	H6	108.804		H5	C8	H7	108.920
H6	C8	H7	108.804		O9	C11	Cl10	121.312