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	hartrees
Energy at 0K	-308.414718
Energy at 298.15K	-308.420315
HF Energy	-308.414718
Nuclear repulsion energy	312.436435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3127	16.32
2	A₁	3196	3084	19.22
3	A₁	3179	3068	12.16
4	A₁	1700	1641	3.16
5	A₁	1571	1516	1.17
6	A₁	1500	1447	1.57
7	A₁	1439	1389	9.16
8	A₁	1186	1144	0.07
9	A₁	1102	1063	0.17
10	A₁	1076	1039	0.25
11	A₁	979	945	3.51
12	A₁	813	785	0.42
13	A₁	541	522	0.18
14	A₂	953	920	0.00
15	A₂	900	869	0.00
16	A₂	866	836	0.00
17	A₂	778	751	0.00
18	A₂	579	558	0.00
19	A₂	292	282	0.00
20	B₁	901	870	6.18
21	B₁	758	731	83.25
22	B₁	732	706	0.03
23	B₁	357	344	1.82
24	B₁	238	229	8.63
25	B₂	3208	3095	3.75
26	B₂	3188	3076	40.40
27	B₂	3166	3056	0.00
28	B₂	1644	1586	0.17
29	B₂	1454	1403	3.73
30	B₂	1303	1258	3.29
31	B₂	1253	1209	11.77
32	B₂	1093	1055	1.64
33	B₂	1042	1006	1.36
34	B₂	868	838	0.37
35	B₂	645	622	0.83
36	B₂	417	403	3.69

Atom	y (Å)	z (Å)
C1	1.445	-0.621
C2	0.687	-1.842
C3	-0.687	-1.842
C4	-1.445	-0.621
C5	-0.675	2.042
C6	0.675	2.042
C7	0.714	0.524
C8	-0.714	0.524
H9	2.531	-0.648
H10	1.225	-2.785
H11	-1.225	-2.785
H12	-2.531	-0.648
H13	-1.436	2.813
H14	1.436	2.813

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4376	2.4576	2.8906	3.4043	2.7721	1.3578	2.4439	1.0856	2.1758	3.4372	3.9760	4.4821	3.4333
C2	1.4376		1.3745	2.4576	4.1167	3.8846	2.3659	2.7497	2.1963	1.0854	2.1319	3.4323	5.1162	4.7146
C3	2.4576	1.3745		1.4376	3.8846	4.1167	2.7497	2.3659	3.4323	2.1319	1.0854	2.1963	4.7146	5.1162
C4	2.8906	2.4576	1.4376		2.7721	3.4043	2.4439	1.3578	3.9760	3.4372	2.1758	1.0856	3.4333	4.4821
C5	3.4043	4.1167	3.8846	2.7721		1.3510	2.0587	1.5194	4.1853	5.1881	4.8587	3.2679	1.0824	2.2476
C6	2.7721	3.8846	4.1167	3.4043	1.3510		1.5194	2.0587	3.2679	4.8587	5.1881	4.1853	2.2476	1.0824
C7	1.3578	2.3659	2.7497	2.4439	2.0587	1.5194		1.4285	2.1613	3.3479	3.8350	3.4498	3.1406	2.4002
C8	2.4439	2.7497	2.3659	1.3578	1.5194	2.0587	1.4285		3.4498	3.8350	3.3479	2.1613	2.4002	3.1406
H9	1.0856	2.1963	3.4323	3.9760	4.1853	3.2679	2.1613	3.4498		2.5046	4.3209	5.0611	5.2639	3.6296
H10	2.1758	1.0854	2.1319	3.4372	5.1881	4.8587	3.3479	3.8350	2.5046		2.4494	4.3209	6.1980	5.6018
H11	3.4372	2.1319	1.0854	2.1758	4.8587	5.1881	3.8350	3.3479	4.3209	2.4494		2.5046	5.6018	6.1980
H12	3.9760	3.4323	2.1963	1.0856	3.2679	4.1853	3.4498	2.1613	5.0611	4.3209	2.5046		3.6296	5.2639
H13	4.4821	5.1162	4.7146	3.4333	1.0824	2.2476	3.1406	2.4002	5.2639	6.1980	5.6018	3.6296		2.8719
H14	3.4333	4.7146	5.1162	4.4821	2.2476	1.0824	2.4002	3.1406	3.6296	5.6018	6.1980	5.2639	2.8719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.823	C1	C2	H10	118.498
C1	C7	C6	148.885	C1	C7	N8	122.577
C2	C1	C7	115.601	C2	C1	H9	120.382
C2	C3	C4	121.823	C2	C3	H11	119.680
C3	C2	H10	119.680	C3	C4	N8	115.601
C3	C4	H12	120.382	C4	C3	H11	118.498
C4	N8	C5	148.885	C4	N8	C7	122.577
C5	C6	C7	91.461	C5	C6	H14	134.634
C5	N8	C7	88.539	C6	C5	N8	91.461
C6	C5	H13	134.634	C6	C7	N8	88.539
C7	C1	H9	124.018	C7	C6	H14	133.904
N8	C4	H12	124.018	N8	C5	H13	133.904

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)