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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	anti	¹A^'
1	2	no	gauche	¹A

	hartrees
Energy at 0K	-577.793001
Energy at 298.15K
HF Energy	-577.177268
Nuclear repulsion energy	158.808037

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.578	0.000
C2	0.891	-0.652	0.000
C3	2.374	-0.282	0.000
Cl4	-1.739	0.167	0.000
H5	0.193	1.186	0.879
H6	0.193	1.186	-0.879
H7	0.654	-1.259	-0.873
H8	0.654	-1.259	0.873
H9	3.001	-1.170	0.000
H10	2.636	0.305	-0.879
H11	2.636	0.305	0.879

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5188	2.5254	1.7869	1.0860	1.0860	2.1363	2.1363	3.4732	2.7922	2.7922
C2	1.5188		1.5287	2.7546	2.1534	2.1534	1.0894	1.0894	2.1725	2.1757	2.1757
C3	2.5254	1.5287		4.1378	2.7721	2.7721	2.1624	2.1624	1.0872	1.0889	1.0889
Cl4	1.7869	2.7546	4.1378		2.3548	2.3548	2.9191	2.9191	4.9249	4.4648	4.4648
H5	1.0860	2.1534	2.7721	2.3548		1.7575	3.0428	2.4880	3.7694	3.1356	2.5968
H6	1.0860	2.1534	2.7721	2.3548	1.7575		2.4880	3.0428	3.7694	2.5968	3.1356
H7	2.1363	1.0894	2.1624	2.9191	3.0428	2.4880		1.7458	2.5055	2.5250	3.0731
H8	2.1363	1.0894	2.1624	2.9191	2.4880	3.0428	1.7458		2.5055	3.0731	2.5250
H9	3.4732	2.1725	1.0872	4.9249	3.7694	3.7694	2.5055	2.5055		1.7560	1.7560
H10	2.7922	2.1757	1.0889	4.4648	3.1356	2.5968	2.5250	3.0731	1.7560		1.7575
H11	2.7922	2.1757	1.0889	4.4648	2.5968	3.1356	3.0731	2.5250	1.7560	1.7575

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.930	C1	C2	H7	108.873
C1	C2	H8	108.873	C2	C1	Cl4	112.627
C2	C1	H5	110.423	C2	C1	H6	110.423
C2	C3	H9	111.182	C2	C3	H10	111.332
C2	C3	H11	111.332	C3	C2	H7	110.245
C3	C2	H8	110.245	Cl4	C1	H5	107.587
Cl4	C1	H6	107.587	H5	C1	H6	108.023
H7	C2	H8	106.511	H9	C3	H10	107.595
H9	C3	H11	107.595	H10	C3	H11	107.614

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

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

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-577.792743
Energy at 298.15K
HF Energy	-577.176695
Nuclear repulsion energy	162.774193

Atom	x (Å)	y (Å)	z (Å)
C1	0.185	0.882	0.309
C2	-1.142	0.564	-0.357
C3	-1.793	-0.719	0.145
Cl4	1.442	-0.347	-0.068
H5	0.575	1.837	-0.029
H6	0.086	0.901	1.391
H7	-1.803	1.413	-0.166
H8	-0.993	0.514	-1.436
H9	-2.753	-0.877	-0.344
H10	-1.162	-1.582	-0.057
H11	-1.967	-0.670	1.220

	C1	C2	C3	Cl4	H5	H6	H7	H8	H9	H10	H11
C1		1.5188	2.5507	1.7973	1.0856	1.0867	2.1121	2.1373	3.4863	2.8317	2.8052
C2	1.5188		1.5248	2.7554	2.1626	2.1629	1.0926	1.0899	2.1618	2.1672	2.1661
C3	2.5507	1.5248		3.2640	3.4895	2.7768	2.1553	2.1591	1.0885	1.0877	1.0899
Cl4	1.7973	2.7554	3.2640		2.3497	2.3504	3.6928	2.9228	4.2375	2.8824	3.6584
H5	1.0856	2.1626	3.4895	2.3497		1.7693	2.4194	2.4879	4.3063	3.8351	3.7824
H6	1.0867	2.1629	2.7768	2.3504	1.7693		2.5006	3.0504	3.7726	3.1336	2.5906
H7	2.1121	1.0926	2.1553	3.6928	2.4194	2.5006		1.7542	2.4863	3.0648	2.5076
H8	2.1373	1.0899	2.1591	2.9228	2.4879	3.0504	1.7542		2.4950	2.5145	3.0666
H9	3.4863	2.1618	1.0885	4.2375	4.3063	3.7726	2.4863	2.4950		1.7633	1.7628
H10	2.8317	2.1672	1.0877	2.8824	3.8351	3.1336	3.0648	2.5145	1.7633		1.7634
H11	2.8052	2.1661	1.0899	3.6584	3.7824	2.5906	2.5076	3.0666	1.7628	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.872	C1	C2	H7	106.813
C1	C2	H8	108.918	C2	C1	Cl4	112.111
C2	C1	H5	111.180	C2	C1	H6	111.135
C2	C3	H9	110.524	C2	C3	H10	111.000
C2	C3	H11	110.782	C3	C2	H7	109.763
C3	C2	H8	110.226	Cl4	C1	H5	106.560
Cl4	C1	H6	106.560	H5	C1	H6	109.069
H7	C2	H8	106.974	H9	C3	H10	108.239
H9	C3	H11	108.046	H10	C3	H11	108.145

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

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

States and conformations

Conformer 1 (anti)

Conformer 2 (gauche)

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