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	hartrees
Energy at 0K	-231.585598
Energy at 298.15K
HF Energy	-230.599419
Nuclear repulsion energy	175.931237

Atom	x (Å)	y (Å)	z (Å)
C1	-0.331	0.658	0.000
C2	0.331	-0.658	0.000
C3	0.331	1.799	0.000
C4	-0.331	-1.799	0.000
C5	0.996	2.929	0.000
C6	-0.996	-2.929	0.000
H7	-1.418	0.669	0.000
H8	1.418	-0.669	0.000
H9	1.281	3.417	0.928
H10	1.281	3.417	-0.928
H11	-1.281	-3.417	0.928
H12	-1.281	-3.417	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4720	1.3189	2.4565	2.6306	3.6479	1.0876	2.1949	3.3276	3.3276	4.2857	4.2857
C2	1.4720		2.4565	1.3189	3.6479	2.6306	2.1949	1.0876	4.2857	4.2857	3.3276	3.3276
C3	1.3189	2.4565		3.6579	1.3118	4.9106	2.0818	2.6969	2.0936	2.0936	5.5375	5.5375
C4	2.4565	1.3189	3.6579		4.9106	1.3118	2.6969	2.0818	5.5375	5.5375	2.0936	2.0936
C5	2.6306	3.6479	1.3118	4.9106		6.1877	3.3071	3.6227	1.0863	1.0863	6.8059	6.8059
C6	3.6479	2.6306	4.9106	1.3118	6.1877		3.6227	3.3071	6.8059	6.8059	1.0863	1.0863
H7	1.0876	2.1949	2.0818	2.6969	3.3071	3.6227		3.1359	3.9621	3.9621	4.1922	4.1922
H8	2.1949	1.0876	2.6969	2.0818	3.6227	3.3071	3.1359		4.1922	4.1922	3.9621	3.9621
H9	3.3276	4.2857	2.0936	5.5375	1.0863	6.8059	3.9621	4.1922		1.8555	7.2986	7.5308
H10	3.3276	4.2857	2.0936	5.5375	1.0863	6.8059	3.9621	4.1922	1.8555		7.5308	7.2986
H11	4.2857	3.3276	5.5375	2.0936	6.8059	1.0863	4.1922	3.9621	7.2986	7.5308		1.8555
H12	4.2857	3.3276	5.5375	2.0936	6.8059	1.0863	4.1922	3.9621	7.5308	7.2986	1.8555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.236	C1	C2	H8	117.286
C1	C3	C5	179.572	C2	C1	C3	123.236
C2	C1	H7	117.286	C2	C4	C6	179.572
C3	C1	H7	119.478	C3	C5	H9	121.343
C3	C5	H10	121.343	C4	C2	H8	119.478
C4	C6	H11	121.343	C4	C6	H12	121.343
H9	C5	H10	117.314	H11	C6	H12	117.314

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)

using model chemistry: CCSD(T)/6-31G(2df,p)

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 C6H6 (1,2,4,5-Hexatetraene)

using model chemistry: CCSD(T)/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₆ (1,2,4,5-Hexatetraene)