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	hartrees
Energy at 0K	-232.642305
Energy at 298.15K
HF Energy	-231.829380
Nuclear repulsion energy	193.594210

Atom	x (Å)	y (Å)
C1	-0.000	0.677
C2	0.000	-0.677
C3	1.208	1.490
C4	-1.208	-1.490
C5	1.208	2.838
C6	-1.208	-2.838
H7	0.948	-1.213
H8	-0.948	1.213
H9	2.153	0.952
H10	-2.153	-0.952
H11	2.130	3.404
H12	-2.130	-3.404
H13	-0.285	-3.405
H14	0.285	3.405

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3543	1.4564	2.4807	2.4758	3.7167	2.1144	1.0883	2.1708	2.6994	3.4604	4.6035	4.0923	2.7430
C2	1.3543		2.4807	1.4564	3.7167	2.4758	1.0883	2.1144	2.6994	2.1708	4.6035	3.4604	2.7430	4.0923
C3	1.4564	2.4807		3.8361	1.3482	4.9565	2.7148	2.1738	1.0870	4.1544	2.1249	5.9239	5.1176	2.1265
C4	2.4807	1.4564	3.8361		4.9565	1.3482	2.1738	2.7148	4.1544	1.0870	5.9239	2.1249	2.1265	5.1176
C5	2.4758	3.7167	1.3482	4.9565		6.1687	4.0589	2.7000	2.1094	5.0655	1.0815	7.0786	6.4192	1.0836
C6	3.7167	2.4758	4.9565	1.3482	6.1687		2.7000	4.0589	5.0655	2.1094	7.0786	1.0815	1.0836	6.4192
H7	2.1144	1.0883	2.7148	2.1738	4.0589	2.7000		3.0783	2.4774	3.1117	4.7659	3.7780	2.5154	4.6652
H8	1.0883	2.1144	2.1738	2.7148	2.7000	4.0589	3.0783		3.1117	2.4774	3.7780	4.7659	4.6652	2.5154
H9	2.1708	2.6994	1.0870	4.1544	2.1094	5.0655	2.4774	3.1117		4.7079	2.4527	6.1087	4.9928	3.0835
H10	2.6994	2.1708	4.1544	1.0870	5.0655	2.1094	3.1117	2.4774	4.7079		6.1087	2.4527	3.0835	4.9928
H11	3.4604	4.6035	2.1249	5.9239	1.0815	7.0786	4.7659	3.7780	2.4527	6.1087		8.0311	7.2251	1.8444
H12	4.6035	3.4604	5.9239	2.1249	7.0786	1.0815	3.7780	4.7659	6.1087	2.4527	8.0311		1.8444	7.2251
H13	4.0923	2.7430	5.1176	2.1265	6.4192	1.0836	2.5154	4.6652	4.9928	3.0835	7.2251	1.8444		6.8343
H14	2.7430	4.0923	2.1265	5.1176	1.0836	6.4192	4.6652	2.5154	3.0835	4.9928	1.8444	7.2251	6.8343

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.876	C1	C2	H7	119.511
C1	C3	C5	123.908	C1	C3	H9	116.438
C2	C1	C3	123.876	C2	C1	H8	119.511
C2	C4	C6	123.908	C2	C4	H10	116.438
C3	C1	H8	116.613	C3	C5	H11	121.593
C3	C5	H14	121.577	C4	C2	H7	116.613
C4	C6	H12	121.593	C4	C6	H13	121.577
C5	C3	H9	119.654	C6	C4	H10	119.654
H11	C5	H14	116.830	H12	C6	H13	116.830

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)

using model chemistry: MP2/6-31+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 ((E)-hexa-1,3,5-triene)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₈ ((E)-hexa-1,3,5-triene)