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	hartrees
Energy at 0K
Energy at 298.15K	-0.043734
HF Energy	-0.043734
Nuclear repulsion energy	89.910405

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.617	0.000
C2	0.868	-0.621	0.000
C3	2.336	-0.259	0.000
Cl4	-1.707	0.122	0.000
H5	0.182	1.247	0.889
H6	0.182	1.247	-0.889
H7	0.627	-1.247	-0.882
H8	0.627	-1.247	0.882
H9	2.965	-1.158	0.000
H10	2.608	0.332	-0.885
H11	2.608	0.332	0.885

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5123	2.4952	1.7778	1.1045	1.1045	2.1555	2.1555	3.4563	2.7690	2.7690
C2	1.5123		1.5121	2.6804	2.1796	2.1796	1.1080	1.1080	2.1650	2.1724	2.1724
C3	2.4952	1.5121		4.0615	2.7750	2.7750	2.1620	2.1620	1.0974	1.0983	1.0983
Cl4	1.7778	2.6804	4.0615		2.3717	2.3717	2.8463	2.8463	4.8448	4.4105	4.4105
H5	1.1045	2.1796	2.7750	2.3717		1.7784	3.0910	2.5331	3.7847	3.1420	2.5933
H6	1.1045	2.1796	2.7750	2.3717	1.7784		2.5331	3.0910	3.7847	2.5933	3.1420
H7	2.1555	1.1080	2.1620	2.8463	3.0910	2.5331		1.7642	2.5005	2.5333	3.0886
H8	2.1555	1.1080	2.1620	2.8463	2.5331	3.0910	1.7642		2.5005	3.0886	2.5333
H9	3.4563	2.1650	1.0974	4.8448	3.7847	3.7847	2.5005	2.5005		1.7696	1.7696
H10	2.7690	2.1724	1.0983	4.4105	3.1420	2.5933	2.5333	3.0886	1.7696		1.7693
H11	2.7690	2.1724	1.0983	4.4105	2.5933	3.1420	3.0886	2.5333	1.7696	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.185	C1	C2	H7	109.734
C1	C2	H8	109.734	C2	C1	Cl4	108.847
C2	C1	H5	111.853	C2	C1	H6	111.853
C2	C3	H9	111.129	C2	C3	H10	111.678
C2	C3	H11	111.678	C3	C2	H7	110.258
C3	C2	H8	110.258	Cl4	C1	H5	108.474
Cl4	C1	H6	108.474	H5	C1	H6	107.232
H7	C2	H8	105.519	H9	C3	H10	107.399
H9	C3	H11	107.399	H10	C3	H11	107.322

	hartrees
Energy at 0K
Energy at 298.15K	-0.043456
HF Energy	-0.043456
Nuclear repulsion energy	91.054492

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)

using model chemistry: PM3

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Atom	x (Å)	y (Å)	z (Å)
C1	0.180	0.885	0.326
C2	-1.112	0.553	-0.383
C3	-1.748	-0.707	0.159
Cl4	1.408	-0.346	-0.071
H5	0.574	1.869	0.018
H6	0.057	0.905	1.424
H7	-1.812	1.406	-0.279
H8	-0.925	0.448	-1.470
H9	-2.665	-0.956	-0.389
H10	-1.066	-1.565	0.073
H11	-2.015	-0.604	1.219

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5109	2.5061	1.7829	1.1039	1.1044	2.1462	2.1539	3.4641	2.7600	2.7985
C2	1.5109		1.5119	2.6932	2.1756	2.1799	1.1080	1.1081	2.1660	2.1668	2.1724
C3	2.5061	1.5119		3.1844	3.4708	2.7305	2.1586	2.1593	1.0971	1.0988	1.0981
Cl4	1.7829	2.6932	3.1844		2.3681	2.3713	3.6710	2.8334	4.1308	2.7614	3.6663
H5	1.1039	2.1756	3.4708	2.3681		1.7816	2.4482	2.5452	4.3173	3.8055	3.7762
H6	1.1044	2.1799	2.7305	2.3713	1.7816		2.5768	3.0894	3.7629	3.0303	2.5710
H7	2.1462	1.1080	2.1586	3.6710	2.4482	2.5768		1.7671	2.5139	3.0827	2.5147
H8	2.1539	1.1081	2.1593	2.8334	2.5452	3.0894	1.7671		2.4836	2.5398	3.0859
H9	3.4641	2.1660	1.0971	4.1308	4.3173	3.7629	2.5139	2.4836		1.7724	1.7699
H10	2.7600	2.1668	1.0988	2.7614	3.8055	3.0303	3.0827	2.5398	1.7724		1.7704
H11	2.7985	2.1724	1.0981	3.6663	3.7762	2.5710	2.5147	3.0859	1.7699	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.011	C1	C2	H7	109.106
C1	C2	H8	109.698	C2	C1	Cl4	109.429
C2	C1	H5	111.670	C2	C1	H6	111.994
C2	C3	H9	111.245	C2	C3	H10	111.204
C2	C3	H11	111.698	C3	C2	H7	110.006
C3	C2	H8	110.053	Cl4	C1	H5	107.916
Cl4	C1	H6	108.120	H5	C1	H6	107.562
H7	C2	H8	105.772	H9	C3	H10	107.633
H9	C3	H11	107.461	H10	C3	H11	107.389

All results from a given calculation for CH2ClCH2CH3 (Propane, 1-chloro-)

using model chemistry: PM3

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

All results from a given calculation for CH₂ClCH₂CH₃ (Propane, 1-chloro-)