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	hartrees
Energy at 0K	-307.432523
Energy at 298.15K
HF Energy	-306.312749
Nuclear repulsion energy	299.742868

Atom	y (Å)	z (Å)
C1	0.000	-0.043
C2	0.000	1.305
C3	0.664	2.571
C4	-0.664	2.571
C5	1.173	-0.913
C6	-1.173	-0.913
C7	0.730	-2.202
C8	-0.730	-2.202
H9	1.579	3.132
H10	-1.579	3.132
H11	2.195	-0.572
H12	-2.195	-0.572
H13	1.347	-3.086
H14	-1.347	-3.086

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3479	2.6968	2.6968	1.4601	1.4601	2.2798	2.2798	3.5452	3.5452	2.2580	2.2580	3.3283	3.3283
C2	1.3479		1.4293	1.4293	2.5088	2.5088	3.5829	3.5829	2.4141	2.4141	2.8884	2.8884	4.5934	4.5934
C3	2.6968	1.4293		1.3274	3.5207	3.9381	4.7741	4.9729	1.0730	2.3115	3.4965	4.2489	5.6985	6.0040
C4	2.6968	1.4293	1.3274		3.9381	3.5207	4.9729	4.7741	2.3115	1.0730	4.2489	3.4965	6.0040	5.6985
C5	1.4601	2.5088	3.5207	3.9381		2.3452	1.3636	2.2987	4.0645	4.8914	1.0776	3.3848	2.1806	3.3274
C6	1.4601	2.5088	3.9381	3.5207	2.3452		2.2987	1.3636	4.8914	4.0645	3.3848	1.0776	3.3274	2.1806
C7	2.2798	3.5829	4.7741	4.9729	1.3636	2.2987		1.4602	5.4011	5.8123	2.1917	3.3487	1.0777	2.2571
C8	2.2798	3.5829	4.9729	4.7741	2.2987	1.3636	1.4602		5.8123	5.4011	3.3487	2.1917	2.2571	1.0777
H9	3.5452	2.4141	1.0730	2.3115	4.0645	4.8914	5.4011	5.8123		3.1576	3.7546	5.2876	6.2222	6.8717
H10	3.5452	2.4141	2.3115	1.0730	4.8914	4.0645	5.8123	5.4011	3.1576		5.2876	3.7546	6.8717	6.2222
H11	2.2580	2.8884	3.4965	4.2489	1.0776	3.3848	2.1917	3.3487	3.7546	5.2876		4.3900	2.6534	4.3433
H12	2.2580	2.8884	4.2489	3.4965	3.3848	1.0776	3.3487	2.1917	5.2876	3.7546	4.3900		4.3433	2.6534
H13	3.3283	4.5934	5.6985	6.0040	2.1806	3.3274	1.0777	2.2571	6.2222	6.8717	2.6534	4.3433		2.6934
H14	3.3283	4.5934	6.0040	5.6985	3.3274	2.1806	2.2571	1.0777	6.8717	6.2222	4.3433	2.6534	2.6934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.332	C1	C2	C4	152.332
C1	C5	C7	107.636	C1	C5	H11	125.012
C1	C6	C8	107.636	C1	C6	H12	125.012
C2	C1	C5	126.571	C2	C1	C6	126.571
C2	C3	C4	62.332	C2	C3	H9	149.150
C2	C4	C3	62.332	C2	C4	H10	149.150
C3	C2	C4	55.336	C3	C4	H10	148.518
C4	C3	H9	148.518	C5	C1	C6	106.857
C5	C7	C8	108.936	C5	C7	H13	126.164
C6	C8	C7	108.936	C6	C8	H14	126.164
C7	C5	H11	127.352	C7	C8	H14	124.900
C8	C6	H12	127.352	C8	C7	H13	124.900

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP3=FULL/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 C8H6 (Calicene)

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

States and conformations

All results from a given calculation for C₈H₆ (Calicene)