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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	-616.057377
Energy at 298.15K
HF Energy	-615.102386
Nuclear repulsion energy	205.603127

Atom	x (Å)	y (Å)	z (Å)
C1	-1.320	0.305	0.000
C2	0.000	1.019	0.000
C3	1.216	0.466	0.000
C4	2.494	1.255	0.000
Cl5	-1.190	-1.486	0.000
H6	-1.903	0.570	0.883
H7	-1.903	0.570	-0.883
H8	-0.093	2.103	0.000
H9	1.299	-0.616	0.000
H10	2.298	2.329	0.000
H11	3.099	1.016	0.879
H12	3.099	1.016	-0.879

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5009	2.5418	3.9308	1.7952	1.0900	1.0900	2.1770	2.7761	4.1455	4.5612	4.5612
C2	1.5009		1.3361	2.5051	2.7729	2.1449	2.1449	1.0884	2.0877	2.6448	3.2208	3.2208
C3	2.5418	1.3361		1.5016	3.0985	3.2431	3.2431	2.0966	1.0847	2.1538	2.1489	2.1489
C4	3.9308	2.5051	1.5016		4.5918	4.5363	4.5363	2.7227	2.2199	1.0914	1.0932	1.0932
Cl5	1.7952	2.7729	3.0985	4.5918		2.3475	2.3475	3.7527	2.6367	5.1686	5.0424	5.0424
H6	1.0900	2.1449	3.2431	4.5363	2.3475		1.7652	2.5306	3.5260	4.6384	5.0210	5.3210
H7	1.0900	2.1449	3.2431	4.5363	2.3475	1.7652		2.5306	3.5260	4.6384	5.3210	5.0210
H8	2.1770	1.0884	2.0966	2.7227	3.7527	2.5306	2.5306		3.0545	2.4016	3.4845	3.4845
H9	2.7761	2.0877	1.0847	2.2199	2.6367	3.5260	3.5260	3.0545		3.1091	2.5835	2.5835
H10	4.1455	2.6448	2.1538	1.0914	5.1686	4.6384	4.6384	2.4016	3.1091		1.7711	1.7711
H11	4.5612	3.2208	2.1489	1.0932	5.0424	5.0210	5.3210	3.4845	2.5835	1.7711		1.7578
H12	4.5612	3.2208	2.1489	1.0932	5.0424	5.3210	5.0210	3.4845	2.5835	1.7711	1.7578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.155	C1	C2	H8	113.484
C2	C1	Cl5	114.248	C2	C1	H6	110.753
C2	C1	H7	110.753	C2	C3	C4	123.855
C2	C3	H9	118.801	C3	C2	H8	119.361
C3	C4	H10	111.341	C3	C4	H11	110.837
C3	C4	H12	110.837	C4	C3	H9	117.344
Cl5	C1	H6	106.319	Cl5	C1	H7	106.319
H6	C1	H7	108.136	H10	C4	H11	108.327
H10	C4	H12	108.327	H11	C4	H12	107.022

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

using model chemistry: CCSD(T)/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-616.010379
Energy at 298.15K
HF Energy	-615.100083
Nuclear repulsion energy	201.993362

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

using model chemistry: CCSD(T)/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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