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	hartrees
Energy at 0K	-307.480856
Energy at 298.15K	-307.486132
HF Energy	-306.385053
Nuclear repulsion energy	311.080110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3107	12.67
2	A₁	3202	3065	16.86
3	A₁	3186	3050	13.36
4	A₁	1728	1655	2.50
5	A₁	1566	1500	1.98
6	A₁	1518	1454	2.60
7	A₁	1445	1384	12.04
8	A₁	1199	1148	0.00
9	A₁	1102	1055	0.03
10	A₁	1075	1029	0.57
11	A₁	963	922	3.47
12	A₁	823	788	0.34
13	A₁	547	523	0.15
14	A₂	875	837	0.00
15	A₂	851	815	0.00
16	A₂	794	760	0.00
17	A₂	553	529	0.00
18	A₂	475	454	0.00
19	A₂	283	271	0.00
20	B₁	843	807	11.95
21	B₁	732	701	105.44
22	B₁	687	658	17.86
23	B₁	334	320	1.15
24	B₁	227	217	15.02
25	B₂	3216	3079	2.68
26	B₂	3195	3059	34.96
27	B₂	3172	3037	0.14
28	B₂	1693	1621	0.27
29	B₂	1470	1407	5.36
30	B₂	1315	1259	3.83
31	B₂	1260	1206	12.18
32	B₂	1099	1052	1.62
33	B₂	1054	1009	0.45
34	B₂	882	845	0.66
35	B₂	656	628	0.81
36	B₂	422	404	3.92

Atom	y (Å)	z (Å)
C1	1.450	-0.620
C2	0.687	-1.854
C3	-0.687	-1.854
C4	-1.450	-0.620
C5	-0.679	2.052
C6	0.679	2.052
C7	0.722	0.528
C8	-0.722	0.528
H9	2.538	-0.649
H10	1.225	-2.801
H11	-1.225	-2.801
H12	-2.538	-0.649
H13	-1.449	2.817
H14	1.449	2.817

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4509	2.4677	2.8993	3.4163	2.7806	1.3591	2.4565	1.0891	2.1926	3.4513	3.9881	4.4966	3.4374
C2	1.4509		1.3742	2.4677	4.1383	3.9062	2.3827	2.7680	2.2091	1.0889	2.1338	3.4433	5.1371	4.7336
C3	2.4677	1.3742		1.4509	3.9062	4.1383	2.7680	2.3827	3.4433	2.1338	1.0889	2.2091	4.7336	5.1371
C4	2.8993	2.4677	1.4509		2.7806	3.4163	2.4565	1.3591	3.9881	3.4513	2.1926	1.0891	3.4374	4.4966
C5	3.4163	4.1383	3.9062	2.7806		1.3586	2.0702	1.5244	4.2009	5.2132	4.8835	3.2788	1.0859	2.2621
C6	2.7806	3.9062	4.1383	3.4163	1.3586		1.5244	2.0702	3.2788	4.8835	5.2132	4.2009	2.2621	1.0859
C7	1.3591	2.3827	2.7680	2.4565	2.0702	1.5244		1.4442	2.1643	3.3669	3.8568	3.4664	3.1554	2.4021
C8	2.4565	2.7680	2.3827	1.3591	1.5244	2.0702	1.4442		3.4664	3.8568	3.3669	2.1643	2.4021	3.1554
H9	1.0891	2.2091	3.4433	3.9881	4.2009	3.2788	2.1643	3.4664		2.5210	4.3354	5.0767	5.2837	3.6334
H10	2.1926	1.0889	2.1338	3.4513	5.2132	4.8835	3.3669	3.8568	2.5210		2.4504	4.3354	6.2225	5.6229
H11	3.4513	2.1338	1.0889	2.1926	4.8835	5.2132	3.8568	3.3669	4.3354	2.4504		2.5210	5.6229	6.2225
H12	3.9881	3.4433	2.2091	1.0891	3.2788	4.2009	3.4664	2.1643	5.0767	4.3354	2.5210		3.6334	5.2837
H13	4.4966	5.1371	4.7336	3.4374	1.0859	2.2621	3.1554	2.4021	5.2837	6.2225	5.6229	3.6334		2.8987
H14	3.4374	4.7336	5.1371	4.4966	2.2621	1.0859	2.4021	3.1554	3.6334	5.6229	6.2225	5.2837	2.8987

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.705	C1	C2	H10	118.681
C1	C7	C6	149.247	C1	C7	N8	122.363
C2	C1	C7	115.932	C2	C1	H9	120.178
C2	C3	C4	121.705	C2	C3	H11	119.614
C3	C2	H10	119.614	C3	C4	N8	115.932
C3	C4	H12	120.178	C4	C3	H11	118.681
C4	N8	C5	149.247	C4	N8	C7	122.363
C5	C6	C7	91.610	C5	C6	H14	135.169
C5	N8	C7	88.390	C6	C5	N8	91.610
C6	C5	H13	135.169	C6	C7	N8	88.390
C7	C1	H9	123.890	C7	C6	H14	133.221
N8	C4	H12	123.890	N8	C5	H13	133.221

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: QCISD/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)