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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	C1	¹A

	hartrees
Energy at 0K	-616.156932
Energy at 298.15K
HF Energy	-615.102876
Nuclear repulsion energy	206.416165

Atom	x (Å)	y (Å)	z (Å)
C1	-1.314	0.308	0.000
C2	0.000	1.015	0.000
C3	1.212	0.464	0.000
C4	2.487	1.242	0.000
Cl5	-1.188	-1.478	0.000
H6	-1.895	0.573	0.879
H7	-1.895	0.573	-0.879
H8	-0.090	2.094	0.000
H9	1.289	-0.612	0.000
H10	2.297	2.314	0.000
H11	3.089	1.001	0.876
H12	3.089	1.001	-0.876

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4925	2.5310	3.9147	1.7896	1.0866	1.0866	2.1659	2.7611	4.1309	4.5429	4.5429
C2	1.4925		1.3315	2.4976	2.7615	2.1348	2.1348	1.0828	2.0763	2.6385	3.2110	3.2110
C3	2.5310	1.3315		1.4940	3.0872	3.2305	3.2305	2.0863	1.0791	2.1442	2.1400	2.1400
C4	3.9147	2.4976	1.4940		4.5724	4.5189	4.5189	2.7143	2.2079	1.0879	1.0898	1.0898
Cl5	1.7896	2.7615	3.0872	4.5724		2.3408	2.3408	3.7369	2.6242	5.1497	5.0207	5.0207
H6	1.0866	2.1348	3.2305	4.5189	2.3408		1.7586	2.5184	3.5094	4.6227	5.0021	5.3011
H7	1.0866	2.1348	3.2305	4.5189	2.3408	1.7586		2.5184	3.5094	4.6227	5.3011	5.0021
H8	2.1659	1.0828	2.0863	2.7143	3.7369	2.5184	2.5184		3.0376	2.3969	3.4740	3.4740
H9	2.7611	2.0763	1.0791	2.2079	2.6242	3.5094	3.5094	3.0376		3.0944	2.5711	2.5711
H10	4.1309	2.6385	2.1442	1.0879	5.1497	4.6227	4.6227	2.3969	3.0944		1.7655	1.7655
H11	4.5429	3.2110	2.1400	1.0898	5.0207	5.0021	5.3011	3.4740	2.5711	1.7655		1.7519
H12	4.5429	3.2110	2.1400	1.0898	5.0207	5.3011	5.0021	3.4740	2.5711	1.7655	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.246	C1	C2	H8	113.541
C2	C1	Cl5	114.264	C2	C1	H6	110.746
C2	C1	H7	110.746	C2	C3	C4	124.149
C2	C3	H9	118.559	C3	C2	H8	119.214
C3	C4	H10	111.326	C3	C4	H11	110.865
C3	C4	H12	110.865	C4	C3	H9	117.292
Cl5	C1	H6	106.366	Cl5	C1	H7	106.366
H6	C1	H7	108.037	H10	C4	H11	108.328
H10	C4	H12	108.328	H11	C4	H12	106.976

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-616.149039
Energy at 298.15K
HF Energy	-615.093773
Nuclear repulsion energy	205.436923

All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)