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	hartrees
Energy at 0K	-637.604395
Energy at 298.15K
HF Energy	-636.987122
Nuclear repulsion energy	166.262896

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	0.098	0.390
C2	1.258	-1.031	-0.112
H3	0.425	0.208	1.470
F4	0.836	1.278	-0.164
Cl5	-1.312	-0.130	-0.056
H6	1.183	-1.092	-1.194
H7	2.292	-0.833	0.164
H8	0.945	-1.975	0.324

	C1	C2	H3	F4	Cl5	H6	H7	H8
C1		1.5062	1.0853	1.3751	1.7823	2.1315	2.1226	2.1450
C2	1.5062		2.1756	2.3479	2.7244	1.0860	1.0875	1.0858
H3	1.0853	2.1756		1.9957	2.3368	3.0595	2.5052	2.5198
F4	1.3751	2.3479	1.9957		2.5712	2.6074	2.5853	3.2909
Cl5	1.7823	2.7244	2.3368	2.5712		2.9061	3.6784	2.9392
H6	2.1315	1.0860	3.0595	2.6074	2.9061		1.7716	1.7716
H7	2.1226	1.0875	2.5052	2.5853	3.6784	1.7716		1.7727
H8	2.1450	1.0858	2.5198	3.2909	2.9392	1.7716	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.567	C1	C2	H7	108.776
C1	C2	H8	110.652	C2	C1	H3	113.181
C2	C1	F4	109.069	C2	C1	Cl5	111.608
H3	C1	F4	107.832	H3	C1	Cl5	106.613
F4	C1	Cl5	108.359	H6	C2	H7	109.193
H6	C2	H8	109.323	H7	C2	H8	109.308

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: MP3/6-31+G**

States and conformations

	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 CH3CHFCl (Ethane, 1-chloro-1-fluoro-)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for CH₃CHFCl (Ethane, 1-chloro-1-fluoro-)