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	hartrees
Energy at 0K	-234.219422
Energy at 298.15K
HF Energy	-233.068530
Nuclear repulsion energy	213.619816

Atom	x (Å)	y (Å)	z (Å)
C1	-0.421	0.638	-0.301
C2	0.421	-0.638	-0.301
C3	0.421	1.871	-0.342
C4	-0.421	-1.871	-0.342
C5	0.454	2.798	0.607
C6	-0.454	-2.798	0.607
H7	-1.082	0.619	-1.168
H8	-1.055	0.654	0.583
H9	1.082	-0.619	-1.168
H10	1.055	-0.654	0.583
H11	1.052	1.989	-1.212
H12	-1.052	-1.989	-1.212
H13	1.090	3.664	0.527
H14	-0.159	2.715	1.490
H15	-1.090	-3.664	0.527
H16	0.159	-2.715	1.490

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5292	1.4938	2.5098	2.5014	3.5546	1.0907	1.0878	2.1434	2.1521	2.1959	2.8510	3.4820	2.7548	4.4319	3.8454
C2	1.5292		2.5098	1.4938	3.5546	2.5014	2.1434	2.1521	1.0907	1.0878	2.8510	2.1959	4.4319	3.8454	3.4820	2.7548
C3	1.4938	2.5098		3.8361	1.3272	4.8449	2.1235	2.1252	2.7060	2.7634	1.0803	4.2219	2.1017	2.0990	5.8032	4.9455
C4	2.5098	1.4938	3.8361		4.8449	1.3272	2.7060	2.7634	2.1235	2.1252	4.2219	1.0803	5.8032	4.9455	2.1017	2.0990
C5	2.5014	3.5546	1.3272	4.8449		5.6701	3.2030	2.6224	3.9020	3.5047	2.0781	5.3378	1.0769	1.0786	6.6448	5.5913
C6	3.5546	2.5014	4.8449	1.3272	5.6701		3.9020	3.5047	3.2030	2.6224	5.3378	2.0781	6.6448	5.5913	1.0769	1.0786
H7	1.0907	2.1434	2.1235	2.7060	3.2030	3.9020		1.7512	2.4942	3.0426	2.5359	2.6088	4.1063	3.5084	4.6066	4.4411
H8	1.0878	2.1521	2.1252	2.7634	2.6224	3.5047	1.7512		3.0426	2.4836	3.0724	3.1946	3.6965	2.4234	4.3188	3.6945
H9	2.1434	1.0907	2.7060	2.1235	3.9020	3.2030	2.4942	3.0426		1.7512	2.6088	2.5359	4.6066	4.4411	4.1063	3.5084
H10	2.1521	1.0878	2.7634	2.1252	3.5047	2.6224	3.0426	2.4836	1.7512		3.1946	3.0724	4.3188	3.6945	3.6965	2.4234
H11	2.1959	2.8510	1.0803	4.2219	2.0781	5.3378	2.5359	3.0724	2.6088	3.1946		4.4994	2.4146	3.0482	6.2899	5.4973
H12	2.8510	2.1959	4.2219	1.0803	5.3378	2.0781	2.6088	3.1946	2.5359	3.0724	4.4994		6.2899	5.4973	2.4146	3.0482
H13	3.4820	4.4319	2.1017	5.8032	1.0769	6.6448	4.1063	3.6965	4.6066	4.3188	2.4146	6.2899		1.8407	7.6453	6.5179
H14	2.7548	3.8454	2.0990	4.9455	1.0786	5.5913	3.5084	2.4234	4.4411	3.6945	3.0482	5.4973	1.8407		6.5179	5.4389
H15	4.4319	3.4820	5.8032	2.1017	6.6448	1.0769	4.6066	4.3188	4.1063	3.6965	6.2899	2.4146	7.6453	6.5179		1.8407
H16	3.8454	2.7548	4.9455	2.0990	5.5913	1.0786	4.4411	3.6945	3.5084	2.4234	5.4973	3.0482	6.5179	5.4389	1.8407

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.241	C1	C2	H9	108.637
C1	C2	H10	109.482	C1	C3	C5	124.819
C1	C3	H11	116.180	C2	C1	C3	112.241
C2	C1	H7	108.637	C2	C1	H8	109.482
C2	C4	C6	124.819	C2	C4	H12	116.180
C3	C1	H7	109.514	C3	C1	H8	109.817
C3	C5	H13	121.557	C3	C5	H14	121.145
C4	C2	H9	109.514	C4	C2	H10	109.817
C4	C6	H15	121.557	C4	C6	H16	121.145
C5	C3	H11	118.995	C6	C4	H12	118.995
H7	C1	H8	107.004	H9	C2	H10	107.004
H13	C5	H14	117.298	H15	C6	H16	117.298

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: CCSD=FULL/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 C6H10 (1,5-Hexadiene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)