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	hartrees
Energy at 0K	-231.645832
Energy at 298.15K
HF Energy	-230.657835
Nuclear repulsion energy	176.430596

Atom	x (Å)	y (Å)	z (Å)
C1	-0.330	0.657	0.000
C2	0.330	-0.657	0.000
C3	0.330	1.794	0.000
C4	-0.330	-1.794	0.000
C5	0.991	2.923	0.000
C6	-0.991	-2.923	0.000
H7	-1.413	0.674	0.000
H8	1.413	-0.674	0.000
H9	1.272	3.406	0.928
H10	1.272	3.406	-0.928
H11	-1.272	-3.406	0.928
H12	-1.272	-3.406	-0.928

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4702	1.3139	2.4509	2.6223	3.6404	1.0838	2.1931	3.3137	3.3137	4.2727	4.2727
C2	1.4702		2.4509	1.3139	3.6404	2.6223	2.1931	1.0838	4.2727	4.2727	3.3137	3.3137
C3	1.3139	2.4509		3.6476	1.3084	4.8979	2.0712	2.6956	2.0850	2.0850	5.5192	5.5192
C4	2.4509	1.3139	3.6476		4.8979	1.3084	2.6956	2.0712	5.5192	5.5192	2.0850	2.0850
C5	2.6223	3.6404	1.3084	4.8979		6.1722	3.2915	3.6218	1.0829	1.0829	6.7846	6.7846
C6	3.6404	2.6223	4.8979	1.3084	6.1722		3.6218	3.2915	6.7846	6.7846	1.0829	1.0829
H7	1.0838	2.1931	2.0712	2.6956	3.2915	3.6218		3.1317	3.9410	3.9410	4.1867	4.1867
H8	2.1931	1.0838	2.6956	2.0712	3.6218	3.2915	3.1317		4.1867	4.1867	3.9410	3.9410
H9	3.3137	4.2727	2.0850	5.5192	1.0829	6.7846	3.9410	4.1867		1.8551	7.2712	7.5041
H10	3.3137	4.2727	2.0850	5.5192	1.0829	6.7846	3.9410	4.1867	1.8551		7.5041	7.2712
H11	4.2727	3.3137	5.5192	2.0850	6.7846	1.0829	4.1867	3.9410	7.2712	7.5041		1.8551
H12	4.2727	3.3137	5.5192	2.0850	6.7846	1.0829	4.1867	3.9410	7.5041	7.2712	1.8551

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.266	C1	C2	H8	117.545
C1	C3	C5	179.741	C2	C1	C3	123.266
C2	C1	H7	117.545	C2	C4	C6	179.741
C3	C1	H7	119.190	C3	C5	H9	121.075
C3	C5	H10	121.075	C4	C2	H8	119.190
C4	C6	H11	121.075	C4	C6	H12	121.075
H9	C5	H10	117.851	H11	C6	H12	117.851

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

using model chemistry: QCISD/aug-cc-pVTZ

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: QCISD/aug-cc-pVTZ

States and conformations

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