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	hartrees
Energy at 0K	-307.648561
Energy at 298.15K
HF Energy	-306.393913
Nuclear repulsion energy	300.461443

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.300
C3	0.661	2.565
C4	-0.661	2.565
C5	1.170	-0.911
C6	-1.170	-0.911
C7	0.730	-2.195
C8	-0.730	-2.195
H9	1.577	3.126
H10	-1.577	3.126
H11	2.193	-0.571
H12	-2.193	-0.571
H13	1.348	-3.079
H14	-1.348	-3.079

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3421	2.6895	2.6895	1.4573	1.4573	2.2734	2.2734	3.5388	3.5388	2.2559	2.2559	3.3227	3.3227
C2	1.3421		1.4272	1.4272	2.5015	2.5015	3.5705	3.5705	2.4126	2.4126	2.8826	2.8826	4.5819	4.5819
C3	2.6895	1.4272		1.3219	3.5130	3.9287	4.7605	4.9591	1.0741	2.3070	3.4900	4.2401	5.6857	5.9909
C4	2.6895	1.4272	1.3219		3.9287	3.5130	4.9591	4.7605	2.3070	1.0741	4.2401	3.4900	5.9909	5.6857
C5	1.4573	2.5015	3.5130	3.9287		2.3397	1.3573	2.2930	4.0575	4.8828	1.0782	3.3801	2.1754	3.3225
C6	1.4573	2.5015	3.9287	3.5130	2.3397		2.2930	1.3573	4.8828	4.0575	3.3801	1.0782	3.3225	2.1754
C7	2.2734	3.5705	4.7605	4.9591	1.3573	2.2930		1.4599	5.3880	5.7996	2.1860	3.3439	1.0785	2.2579
C8	2.2734	3.5705	4.9591	4.7605	2.2930	1.3573	1.4599		5.7996	5.3880	3.3439	2.1860	2.2579	1.0785
H9	3.5388	2.4126	1.0741	2.3070	4.0575	4.8828	5.3880	5.7996		3.1536	3.7478	5.2800	6.2094	6.8598
H10	3.5388	2.4126	2.3070	1.0741	4.8828	4.0575	5.7996	5.3880	3.1536		5.2800	3.7478	6.8598	6.2094
H11	2.2559	2.8826	3.4900	4.2401	1.0782	3.3801	2.1860	3.3439	3.7478	5.2800		4.3860	2.6470	4.3391
H12	2.2559	2.8826	4.2401	3.4900	3.3801	1.0782	3.3439	2.1860	5.2800	3.7478	4.3860		4.3391	2.6470
H13	3.3227	4.5819	5.6857	5.9909	2.1754	3.3225	1.0785	2.2579	6.2094	6.8598	2.6470	4.3391		2.6953
H14	3.3227	4.5819	5.9909	5.6857	3.3225	2.1754	2.2579	1.0785	6.8598	6.2094	4.3391	2.6470	2.6953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.411	C1	C2	C4	152.411
C1	C5	C7	107.695	C1	C5	H11	125.001
C1	C6	C8	107.695	C1	C6	H12	125.001
C2	C1	C5	126.606	C2	C1	C6	126.606
C2	C3	C4	62.411	C2	C3	H9	149.081
C2	C4	C3	62.411	C2	C4	H10	149.081
C3	C2	C4	55.178	C3	C4	H10	148.507
C4	C3	H9	148.507	C5	C1	C6	106.788
C5	C7	C8	108.911	C5	C7	H13	126.149
C6	C8	C7	108.911	C6	C8	H14	126.149
C7	C5	H11	127.304	C7	C8	H14	124.940
C8	C6	H12	127.304	C8	C7	H13	124.940

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)