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	hartrees
Energy at 0K	-306.493914
Energy at 298.15K	-306.499501
HF Energy	-306.493914
Nuclear repulsion energy	311.958239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3227	3161	8.42
2	A₁	3164	3099	8.65
3	A₁	3146	3082	10.25
4	A₁	1719	1685	1.86
5	A₁	1551	1519	0.19
6	A₁	1533	1502	0.68
7	A₁	1431	1402	13.99
8	A₁	1187	1163	0.03
9	A₁	1107	1084	0.28
10	A₁	1050	1029	3.32
11	A₁	1003	983	2.78
12	A₁	819	802	0.01
13	A₁	549	538	0.06
14	A₂	960	940	0.00
15	A₂	903	884	0.00
16	A₂	868	850	0.00
17	A₂	767	752	0.00
18	A₂	576	564	0.00
19	A₂	295	289	0.00
20	B₁	910	892	11.65
21	B₁	747	731	129.87
22	B₁	713	699	1.21
23	B₁	368	360	3.20
24	B₁	234	229	11.57
25	B₂	3192	3127	0.20
26	B₂	3155	3091	21.01
27	B₂	3132	3069	0.05
28	B₂	1662	1628	0.15
29	B₂	1447	1417	5.21
30	B₂	1290	1263	3.47
31	B₂	1230	1205	15.60
32	B₂	1103	1081	1.47
33	B₂	1049	1027	1.10
34	B₂	860	842	0.27
35	B₂	654	641	0.75
36	B₂	415	407	4.30

Atom	y (Å)	z (Å)
C1	1.442	-0.621
C2	0.687	-1.844
C3	-0.687	-1.844
C4	-1.442	-0.621
C5	-0.680	2.043
C6	0.680	2.043
C7	0.719	0.528
C8	-0.719	0.528
H9	2.537	-0.654
H10	1.232	-2.794
H11	-1.232	-2.794
H12	-2.537	-0.654
H13	-1.455	2.810
H14	1.455	2.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4372	2.4557	2.8850	3.4064	2.7716	1.3579	2.4478	1.0946	2.1829	3.4456	3.9792	4.4908	3.4309
C2	1.4372		1.3744	2.4557	4.1207	3.8874	2.3720	2.7573	2.1992	1.0950	2.1412	3.4364	5.1231	4.7166
C3	2.4557	1.3744		1.4372	3.8874	4.1207	2.7573	2.3720	3.4364	2.1412	1.0950	2.1992	4.7166	5.1231
C4	2.8850	2.4557	1.4372		2.7716	3.4064	2.4478	1.3579	3.9792	3.4456	2.1829	1.0946	3.4309	4.4908
C5	3.4064	4.1207	3.8874	2.7716		1.3593	2.0622	1.5160	4.1976	5.2012	4.8687	3.2747	1.0903	2.2683
C6	2.7716	3.8874	4.1207	3.4064	1.3593		1.5160	2.0622	3.2747	4.8687	5.2012	4.1976	2.2683	1.0903
C7	1.3579	2.3720	2.7573	2.4478	2.0622	1.5160		1.4378	2.1681	3.3611	3.8522	3.4634	3.1517	2.3977
C8	2.4478	2.7573	2.3720	1.3579	1.5160	2.0622	1.4378		3.4634	3.8522	3.3611	2.1681	2.3977	3.1517
H9	1.0946	2.1992	3.4364	3.9792	4.1976	3.2747	2.1681	3.4634		2.5064	4.3336	5.0732	5.2850	3.6285
H10	2.1829	1.0950	2.1412	3.4456	5.2012	4.8687	3.3611	3.8522	2.5064		2.4636	4.3336	6.2145	5.6080
H11	3.4456	2.1412	1.0950	2.1829	4.8687	5.2012	3.8522	3.3611	4.3336	2.4636		2.5064	5.6080	6.2145
H12	3.9792	3.4364	2.1992	1.0946	3.2747	4.1976	3.4634	2.1681	5.0732	4.3336	2.5064		3.6285	5.2850
H13	4.4908	5.1231	4.7166	3.4309	1.0903	2.2683	3.1517	2.3977	5.2850	6.2145	5.6080	3.6285		2.9105
H14	3.4309	4.7166	5.1231	4.4908	2.2683	1.0903	2.3977	3.1517	3.6285	5.6080	6.2145	5.2850	2.9105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.703	C1	C2	H10	118.470
C1	C7	C6	149.282	C1	C7	N8	122.200
C2	C1	C7	116.097	C2	C1	H9	119.989
C2	C3	C4	121.703	C2	C3	H11	119.827
C3	C2	H10	119.827	C3	C4	N8	116.097
C3	C4	H12	119.989	C4	C3	H11	118.470
C4	N8	C5	149.282	C4	N8	C7	122.200
C5	C6	C7	91.482	C5	C6	H14	135.345
C5	N8	C7	88.518	C6	C5	N8	91.482
C6	C5	H13	135.345	C6	C7	N8	88.518
C7	C1	H9	123.914	C7	C6	H14	133.172
N8	C4	H12	123.914	N8	C5	H13	133.172

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: LSDA/6-31G

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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Number	Element	Mulliken
1	C	-0.186
2	C	-0.164
3	C	-0.164
4	C	-0.186
5	C	-0.110
6	C	-0.110
7	C	-0.025
8	C	-0.025
9	H	0.158
10	H	0.146
11	H	0.146
12	H	0.158
13	H	0.180
14	H	0.180

<r²>	220.751
(<r²>)^1/2	14.858

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)