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	hartrees
Energy at 0K	-232.675038
Energy at 298.15K
HF Energy	-231.821278
Nuclear repulsion energy	193.915411

Atom	x (Å)	y (Å)
C1	-0.000	0.673
C2	0.000	-0.673
C3	1.213	1.488
C4	-1.213	-1.488
C5	1.213	2.829
C6	-1.213	-2.829
H7	0.945	-1.209
H8	-0.945	1.209
H9	2.155	0.950
H10	-2.155	-0.950
H11	2.131	3.397
H12	-2.131	-3.397
H13	-0.292	-3.397
H14	0.292	3.397

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3464	1.4614	2.4784	2.4738	3.7064	2.1057	1.0856	2.1727	2.6977	3.4584	4.5941	4.0807	2.7394
C2	1.3464		2.4784	1.4614	3.7064	2.4738	1.0856	2.1057	2.6977	2.1727	4.5941	3.4584	2.7394	4.0807
C3	1.4614	2.4784		3.8398	1.3409	4.9522	2.7103	2.1755	1.0847	4.1577	2.1179	5.9200	5.1118	2.1191
C4	2.4784	1.4614	3.8398		4.9522	1.3409	2.1755	2.7103	4.1577	1.0847	5.9200	2.1179	2.1191	5.1118
C5	2.4738	3.7064	1.3409	4.9522		6.1564	4.0467	2.6983	2.1017	5.0621	1.0796	7.0671	6.4055	1.0817
C6	3.7064	2.4738	4.9522	1.3409	6.1564		2.6983	4.0467	5.0621	2.1017	7.0671	1.0796	1.0817	6.4055
H7	2.1057	1.0856	2.7103	2.1755	4.0467	2.6983		3.0680	2.4750	3.1100	4.7558	3.7747	2.5136	4.6516
H8	1.0856	2.1057	2.1755	2.7103	2.6983	4.0467	3.0680		3.1100	2.4750	3.7747	4.7558	4.6516	2.5136
H9	2.1727	2.6977	1.0847	4.1577	2.1017	5.0621	2.4750	3.1100		4.7099	2.4465	6.1046	4.9886	3.0750
H10	2.6977	2.1727	4.1577	1.0847	5.0621	2.1017	3.1100	2.4750	4.7099		6.1046	2.4465	3.0750	4.9886
H11	3.4584	4.5941	2.1179	5.9200	1.0796	7.0671	4.7558	3.7747	2.4465	6.1046		8.0199	7.2129	1.8391
H12	4.5941	3.4584	5.9200	2.1179	7.0671	1.0796	3.7747	4.7558	6.1046	2.4465	8.0199		1.8391	7.2129
H13	4.0807	2.7394	5.1118	2.1191	6.4055	1.0817	2.5136	4.6516	4.9886	3.0750	7.2129	1.8391		6.8190
H14	2.7394	4.0807	2.1191	5.1118	1.0817	6.4055	4.6516	2.5136	3.0750	4.9886	1.8391	7.2129	6.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	123.880	C1	C2	H7	119.571
C1	C3	C5	123.902	C1	C3	H9	116.365
C2	C1	C3	123.880	C2	C1	H8	119.571
C2	C4	C6	123.902	C2	C4	H10	116.365
C3	C1	H8	116.549	C3	C5	H11	121.715
C3	C5	H14	121.658	C4	C2	H7	116.549
C4	C6	H12	121.715	C4	C6	H13	121.658
C5	C3	H9	119.732	C6	C4	H10	119.732
H11	C5	H14	116.627	H12	C6	H13	116.627

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

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 ((E)-hexa-1,3,5-triene)

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

States and conformations

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