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	hartrees
Energy at 0K	-307.993100
Energy at 298.15K
HF Energy	-307.993100
Nuclear repulsion energy	300.138724

Atom	y (Å)	z (Å)
C1	0.000	-0.047
C2	0.000	1.307
C3	0.663	2.566
C4	-0.663	2.566
C5	1.169	-0.908
C6	-1.169	-0.908
C7	0.725	-2.200
C8	-0.725	-2.200
H9	1.583	3.131
H10	-1.583	3.131
H11	2.196	-0.566
H12	-2.196	-0.566
H13	1.347	-3.088
H14	-1.347	-3.088

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3539	2.6953	2.6953	1.4520	1.4520	2.2723	2.2723	3.5505	3.5505	2.2569	2.2569	3.3262	3.3262
C2	1.3539		1.4225	1.4225	2.5047	2.5047	3.5816	3.5816	2.4153	2.4153	2.8864	2.8864	4.5970	4.5970
C3	2.6953	1.4225		1.3263	3.5104	3.9272	4.7664	4.9640	1.0799	2.3163	3.4864	4.2404	5.6950	6.0004
C4	2.6953	1.4225	1.3263		3.9272	3.5104	4.9640	4.7664	2.3163	1.0799	4.2404	3.4864	6.0004	5.6950
C5	1.4520	2.5047	3.5104	3.9272		2.3378	1.3664	2.2927	4.0605	4.8877	1.0832	3.3828	2.1873	3.3288
C6	1.4520	2.5047	3.9272	3.5104	2.3378		2.2927	1.3664	4.8877	4.0605	3.3828	1.0832	3.3288	2.1873
C7	2.2723	3.5816	4.7664	4.9640	1.3664	2.2927		1.4498	5.4002	5.8097	2.1997	3.3477	1.0840	2.2539
C8	2.2723	3.5816	4.9640	4.7664	2.2927	1.3664	1.4498		5.8097	5.4002	3.3477	2.1997	2.2539	1.0840
H9	3.5505	2.4153	1.0799	2.3163	4.0605	4.8877	5.4002	5.8097		3.1662	3.7473	5.2868	6.2239	6.8750
H10	3.5505	2.4153	2.3163	1.0799	4.8877	4.0605	5.8097	5.4002	3.1662		5.2868	3.7473	6.8750	6.2239
H11	2.2569	2.8864	3.4864	4.2404	1.0832	3.3828	2.1997	3.3477	3.7473	5.2868		4.3930	2.6620	4.3496
H12	2.2569	2.8864	4.2404	3.4864	3.3828	1.0832	3.3477	2.1997	5.2868	3.7473	4.3930		4.3496	2.6620
H13	3.3262	4.5970	5.6950	6.0004	2.1873	3.3288	1.0840	2.2539	6.2239	6.8750	2.6620	4.3496		2.6935
H14	3.3262	4.5970	6.0004	5.6950	3.3288	2.1873	2.2539	1.0840	6.8750	6.2239	4.3496	2.6620	2.6935

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.214	C1	C2	C4	152.214
C1	C5	C7	107.422	C1	C5	H11	125.174
C1	C6	C8	107.422	C1	C6	H12	125.174
C2	C1	C5	126.385	C2	C1	C6	126.385
C2	C3	C4	62.214	C2	C3	H9	149.371
C2	C4	C3	62.214	C2	C4	H10	149.371
C3	C2	C4	55.572	C3	C4	H10	148.415
C4	C3	H9	148.415	C5	C1	C6	107.230
C5	C7	C8	108.963	C5	C7	H13	126.028
C6	C8	C7	108.963	C6	C8	H14	126.028
C7	C5	H11	127.404	C7	C8	H14	125.009
C8	C6	H12	127.404	C8	C7	H13	125.009

Number	Element	Mulliken
1	C	0.448
2	C	-0.046
3	C	-0.012
4	C	-0.012
5	C	-0.494
6	C	-0.494
7	C	-0.167
8	C	-0.167
9	H	0.191
10	H	0.191
11	H	0.140
12	H	0.140
13	H	0.141
14	H	0.141

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HSEh1PBE/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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<r²>	269.542
(<r²>)^1/2	16.418

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)