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	hartrees
Energy at 0K	-307.659908
Energy at 298.15K
HF Energy	-306.393513
Nuclear repulsion energy	300.128530

Atom	y (Å)	z (Å)
C1	0.000	-0.043
C2	0.000	1.302
C3	0.662	2.568
C4	-0.662	2.568
C5	1.171	-0.912
C6	-1.171	-0.912
C7	0.731	-2.198
C8	-0.731	-2.198
H9	1.579	3.129
H10	-1.579	3.129
H11	2.194	-0.571
H12	-2.194	-0.571
H13	1.349	-3.082
H14	-1.349	-3.082

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3451	2.6938	2.6938	1.4578	1.4578	2.2755	2.2755	3.5433	3.5433	2.2567	2.2567	3.3252	3.3252
C2	1.3451		1.4288	1.4288	2.5045	2.5045	3.5756	3.5756	2.4146	2.4146	2.8850	2.8850	4.5872	4.5872
C3	2.6938	1.4288		1.3243	3.5171	3.9332	4.7667	4.9655	1.0745	2.3099	3.4932	4.2443	5.6921	5.9977
C4	2.6938	1.4288	1.3243		3.9332	3.5171	4.9655	4.7667	2.3099	1.0745	4.2443	3.4932	5.9977	5.6921
C5	1.4578	2.5045	3.5171	3.9332		2.3410	1.3592	2.2953	4.0619	4.8877	1.0787	3.3817	2.1776	3.3253
C6	1.4578	2.5045	3.9332	3.5171	2.3410		2.2953	1.3592	4.8877	4.0619	3.3817	1.0787	3.3253	2.1776
C7	2.2755	3.5756	4.7667	4.9655	1.3592	2.2953		1.4614	5.3944	5.8063	2.1881	3.3467	1.0790	2.2598
C8	2.2755	3.5756	4.9655	4.7667	2.2953	1.3592	1.4614		5.8063	5.3944	3.3467	2.1881	2.2598	1.0790
H9	3.5433	2.4146	1.0745	2.3099	4.0619	4.8877	5.3944	5.8063		3.1570	3.7514	5.2845	6.2159	6.8669
H10	3.5433	2.4146	2.3099	1.0745	4.8877	4.0619	5.8063	5.3944	3.1570		5.2845	3.7514	6.8669	6.2159
H11	2.2567	2.8850	3.4932	4.2443	1.0787	3.3817	2.1881	3.3467	3.7514	5.2845		4.3880	2.6495	4.3426
H12	2.2567	2.8850	4.2443	3.4932	3.3817	1.0787	3.3467	2.1881	5.2845	3.7514	4.3880		4.3426	2.6495
H13	3.3252	4.5872	5.6921	5.9977	2.1776	3.3253	1.0790	2.2598	6.2159	6.8669	2.6495	4.3426		2.6978
H14	3.3252	4.5872	5.9977	5.6921	3.3253	2.1776	2.2598	1.0790	6.8669	6.2159	4.3426	2.6495	2.6978

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.390	C1	C2	C4	152.390
C1	C5	C7	107.710	C1	C5	H11	124.995
C1	C6	C8	107.710	C1	C6	H12	124.995
C2	C1	C5	126.591	C2	C1	C6	126.591
C2	C3	C4	62.390	C2	C3	H9	149.091
C2	C4	C3	62.390	C2	C4	H10	149.091
C3	C2	C4	55.220	C3	C4	H10	148.519
C4	C3	H9	148.519	C5	C1	C6	106.818
C5	C7	C8	108.881	C5	C7	H13	126.161
C6	C8	C7	108.881	C6	C8	H14	126.161
C7	C5	H11	127.295	C7	C8	H14	124.958
C8	C6	H12	127.295	C8	C7	H13	124.958

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: QCISD/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 C8H6 (Calicene)

using model chemistry: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)