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	hartrees
Energy at 0K	-233.972110
Energy at 298.15K
HF Energy	-233.008943
Nuclear repulsion energy	210.286750

Atom	x (Å)	y (Å)	z (Å)
C1	-0.429	0.646	-0.315
C2	0.429	-0.646	-0.315
C3	0.429	1.894	-0.353
C4	-0.429	-1.894	-0.353
C5	0.473	2.826	0.629
C6	-0.473	-2.826	0.629
H7	-1.100	0.628	-1.198
H8	-1.073	0.659	0.586
H9	1.100	-0.628	-1.198
H10	1.073	-0.659	0.586
H11	1.067	2.023	-1.242
H12	-1.067	-2.023	-1.242
H13	1.124	3.706	0.556
H14	-0.147	2.732	1.531
H15	-1.124	-3.706	0.556
H16	0.147	-2.732	1.531

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5511	1.5147	2.5403	2.5413	3.5989	1.1096	1.1071	2.1778	2.1840	2.2350	2.8971	3.5397	2.7990	4.4922	3.8919
C2	1.5511		2.5403	1.5147	3.5989	2.5413	2.1778	2.1840	1.1096	1.1071	2.8971	2.2350	4.4922	3.8919	3.5397	2.7990
C3	1.5147	2.5403		3.8837	1.3555	4.9051	2.1574	2.1594	2.7431	2.7952	1.1016	4.2864	2.1429	2.1409	5.8816	5.0024
C4	2.5403	1.5147	3.8837		4.9051	1.3555	2.7431	2.7952	2.1574	2.1594	4.2864	1.1016	5.8816	5.0024	2.1429	2.1409
C5	2.5413	3.5989	1.3555	4.9051		5.7314	3.2630	2.6628	3.9581	3.5368	2.1211	5.4216	1.0963	1.0983	6.7248	5.6400
C6	3.5989	2.5413	4.9051	1.3555	5.7314		3.9581	3.5368	3.2630	2.6628	5.4216	2.1211	6.7248	5.6400	1.0963	1.0983
H7	1.1096	2.1778	2.1574	2.7431	3.2630	3.9581		1.7840	2.5341	3.0921	2.5784	2.6521	4.1826	3.5747	4.6753	4.5045
H8	1.1071	2.1840	2.1594	2.7952	2.6628	3.5368	1.7840		3.0921	2.5184	3.1277	3.2455	3.7562	2.4589	4.3650	3.7253
H9	2.1778	1.1096	2.7431	2.1574	3.9581	3.2630	2.5341	3.0921		1.7840	2.6521	2.5784	4.6753	4.5045	4.1826	3.5747
H10	2.1840	1.1071	2.7952	2.1594	3.5368	2.6628	3.0921	2.5184	1.7840		3.2455	3.1277	4.3650	3.7253	3.7562	2.4589
H11	2.2350	2.8971	1.1016	4.2864	2.1211	5.4216	2.5784	3.1277	2.6521	3.2455		4.5754	2.4627	3.1086	6.3918	5.5806
H12	2.8971	2.2350	4.2864	1.1016	5.4216	2.1211	2.6521	3.2455	2.5784	3.1277	4.5754		6.3918	5.5806	2.4627	3.1086
H13	3.5397	4.4922	2.1429	5.8816	1.0963	6.7248	4.1826	3.7562	4.6753	4.3650	2.4627	6.3918		1.8747	7.7446	6.5835
H14	2.7990	3.8919	2.1409	5.0024	1.0983	5.6400	3.5747	2.4589	4.5045	3.7253	3.1086	5.5806	1.8747		6.5835	5.4711
H15	4.4922	3.5397	5.8816	2.1429	6.7248	1.0963	4.6753	4.3650	4.1826	3.7562	6.3918	2.4627	7.7446	6.5835		1.8747
H16	3.8919	2.7990	5.0024	2.1409	5.6400	1.0983	4.5045	3.7253	3.5747	2.4589	5.5806	3.1086	6.5835	5.4711	1.8747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	111.904	C1	C2	H9	108.731
C1	C2	H10	109.352	C1	C3	C5	124.518
C1	C3	H11	116.466	C2	C1	C3	111.904
C2	C1	H7	108.731	C2	C1	H8	109.352
C2	C4	C6	124.518	C2	C4	H12	116.466
C3	C1	H7	109.624	C3	C1	H8	109.923
C3	C5	H13	121.505	C3	C5	H14	121.149
C4	C2	H9	109.624	C4	C2	H10	109.923
C4	C6	H15	121.505	C4	C6	H16	121.149
C5	C3	H11	119.006	C6	C4	H12	119.006
H7	C1	H8	107.183	H9	C2	H10	107.183
H13	C5	H14	117.345	H15	C6	H16	117.345

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

using model chemistry: QCISD(T)/aug-cc-pVDZ

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: QCISD(T)/aug-cc-pVDZ

States and conformations

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