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	hartrees
Energy at 0K	-232.704163
Energy at 298.15K
HF Energy	-231.846176
Nuclear repulsion energy	217.967198

Atom	x (Å)	y (Å)	z (Å)
C1	1.504	0.000	0.000
C2	-1.504	0.000	0.000
C3	-0.668	1.254	0.000
C4	0.668	1.254	0.000
C5	-0.668	-1.254	0.000
C6	0.668	-1.254	0.000
H7	1.205	-2.194	0.000
H8	-1.205	-2.194	0.000
H9	1.205	2.194	0.000
H10	-1.205	2.194	0.000
H11	2.169	0.000	0.869
H12	-2.169	0.000	0.869
H13	2.169	0.000	-0.869
H14	-2.169	0.000	-0.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		3.0073	2.5078	1.5064	2.5078	1.5064	2.2144	3.4863	2.2144	3.4863	1.0948	3.7744	1.0948	3.7744
C2	3.0073		1.5064	2.5078	1.5064	2.5078	3.4863	2.2144	3.4863	2.2144	3.7744	1.0948	3.7744	1.0948
C3	2.5078	1.5064		1.3366	2.5071	2.8412	3.9241	3.4894	2.0967	1.0833	3.2217	2.1401	3.2217	2.1401
C4	1.5064	2.5078	1.3366		2.8412	2.5071	3.4894	3.9241	1.0833	2.0967	2.1401	3.2217	2.1401	3.2217
C5	2.5078	1.5064	2.5071	2.8412		1.3366	2.0967	1.0833	3.9241	3.4894	3.2217	2.1401	3.2217	2.1401
C6	1.5064	2.5078	2.8412	2.5071	1.3366		1.0833	2.0967	3.4894	3.9241	2.1401	3.2217	2.1401	3.2217
H7	2.2144	3.4863	3.9241	3.4894	2.0967	1.0833		2.4110	4.3885	5.0072	2.5494	4.1182	2.5494	4.1182
H8	3.4863	2.2144	3.4894	3.9241	1.0833	2.0967	2.4110		5.0072	4.3885	4.1182	2.5494	4.1182	2.5494
H9	2.2144	3.4863	2.0967	1.0833	3.9241	3.4894	4.3885	5.0072		2.4110	2.5494	4.1182	2.5494	4.1182
H10	3.4863	2.2144	1.0833	2.0967	3.4894	3.9241	5.0072	4.3885	2.4110		4.1182	2.5494	4.1182	2.5494
H11	1.0948	3.7744	3.2217	2.1401	3.2217	2.1401	2.5494	4.1182	2.5494	4.1182		4.3386	1.7386	4.6739
H12	3.7744	1.0948	2.1401	3.2217	2.1401	3.2217	4.1182	2.5494	4.1182	2.5494	4.3386		4.6739	1.7386
H13	1.0948	3.7744	3.2217	2.1401	3.2217	2.1401	2.5494	4.1182	2.5494	4.1182	1.7386	4.6739		4.3386
H14	3.7744	1.0948	2.1401	3.2217	2.1401	3.2217	4.1182	2.5494	4.1182	2.5494	4.6739	1.7386	4.3386

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C4	C3	123.678	C1	C4	H9	116.594
C1	C6	C5	123.678	C1	C6	H7	116.594
C2	C3	C4	123.678	C2	C3	H10	116.594
C2	C5	C6	123.678	C2	C5	H8	116.594
C3	C2	C5	112.643	C3	C2	H12	109.702
C3	C2	H14	109.702	C3	C4	H9	119.727
C4	C1	C6	112.643	C4	C1	H11	109.702
C4	C1	H13	109.702	C4	C3	H10	119.727
C5	C2	H12	109.702	C5	C2	H14	109.702
C5	C6	H7	119.727	C6	C1	H11	109.702
C6	C1	H13	109.702	C6	C5	H8	119.727
H11	C1	H13	105.117	H12	C2	H14	105.117

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)

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 C6H8 (1,4-Cyclohexadiene)

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

States and conformations

All results from a given calculation for C₆H₈ (1,4-Cyclohexadiene)