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	hartrees
Energy at 0K	-307.832635
Energy at 298.15K
HF Energy	-306.434955
Nuclear repulsion energy	314.193367

Atom	y (Å)	z (Å)
C1	1.434	-0.613
C2	0.680	-1.834
C3	-0.680	-1.834
C4	-1.434	-0.613
C5	-0.672	2.031
C6	0.672	2.031
C7	0.714	0.521
C8	-0.714	0.521
H9	2.510	-0.640
H10	1.210	-2.770
H11	-1.210	-2.770
H12	-2.510	-0.640
H13	-1.434	2.786
H14	1.434	2.786

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4355	2.4415	2.8689	3.3807	2.7515	1.3437	2.4296	1.0756	2.1683	3.4127	3.9442	4.4481	3.3997
C2	1.4355		1.3596	2.4415	4.0947	3.8650	2.3557	2.7370	2.1852	1.0756	2.1091	3.4058	5.0813	4.6819
C3	2.4415	1.3596		1.4355	3.8650	4.0947	2.7370	2.3557	3.4058	2.1091	1.0756	2.1852	4.6819	5.0813
C4	2.8689	2.4415	1.4355		2.7515	3.3807	2.4296	1.3437	3.9442	3.4127	2.1683	1.0756	3.3997	4.4481
C5	3.3807	4.0947	3.8650	2.7515		1.3449	2.0497	1.5102	4.1543	5.1566	4.8306	3.2415	1.0729	2.2380
C6	2.7515	3.8650	4.0947	3.3807	1.3449		1.5102	2.0497	3.2415	4.8306	5.1566	4.1543	2.2380	1.0729
C7	1.3437	2.3557	2.7370	2.4296	2.0497	1.5102		1.4282	2.1382	3.3282	3.8124	3.4265	3.1219	2.3770
C8	2.4296	2.7370	2.3557	1.3437	1.5102	2.0497	1.4282		3.4265	3.8124	3.3282	2.1382	2.3770	3.1219
H9	1.0756	2.1852	3.4058	3.9442	4.1543	3.2415	2.1382	3.4265		2.4949	4.2868	5.0194	5.2243	3.5912
H10	2.1683	1.0756	2.1091	3.4127	5.1566	4.8306	3.3282	3.8124	2.4949		2.4210	4.2868	6.1535	5.5608
H11	3.4127	2.1091	1.0756	2.1683	4.8306	5.1566	3.8124	3.3282	4.2868	2.4210		2.4949	5.5608	6.1535
H12	3.9442	3.4058	2.1852	1.0756	3.2415	4.1543	3.4265	2.1382	5.0194	4.2868	2.4949		3.5912	5.2243
H13	4.4481	5.0813	4.6819	3.3997	1.0729	2.2380	3.1219	2.3770	5.2243	6.1535	5.5608	3.5912		2.8681
H14	3.3997	4.6819	5.0813	4.4481	2.2380	1.0729	2.3770	3.1219	3.5912	5.5608	6.1535	5.2243	2.8681

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.716	C1	C2	H10	118.719
C1	C7	C6	149.163	C1	C7	N8	122.417
C2	C1	C7	115.867	C2	C1	H9	120.295
C2	C3	C4	121.716	C2	C3	H11	119.565
C3	C2	H10	119.565	C3	C4	N8	115.867
C3	C4	H12	120.295	C4	C3	H11	118.719
C4	N8	C5	149.163	C4	N8	C7	122.417
C5	C6	C7	91.580	C5	C6	H14	135.220
C5	N8	C7	88.420	C6	C5	N8	91.580
C6	C5	H13	135.220	C6	C7	N8	88.420
C7	C1	H9	123.839	C7	C6	H14	133.199
N8	C4	H12	123.839	N8	C5	H13	133.199

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CCSD=FULL/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 (benzocyclobutadiene)

using model chemistry: CCSD=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)