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	hartrees
Energy at 0K	-303.074503
Energy at 298.15K	-303.079835
HF Energy	-302.577040
Nuclear repulsion energy	307.103695

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3550	3156	0.95
2	A₁	3524	3132	1.99
3	A₁	3514	3123	0.66
4	A₁	1809	1608	0.10
5	A₁	1614	1435	0.77
6	A₁	1582	1407	1.48
7	A₁	1528	1358	10.58
8	A₁	1264	1124	0.34
9	A₁	1163	1034	2.13
10	A₁	1135	1009	3.28
11	A₁	1004	893	0.10
12	A₁	858	763	0.05
13	A₁	571	508	0.06
14	A₂	1055	938	0.00
15	A₂	967	860	0.00
16	A₂	936	832	0.00
17	A₂	803	714	0.00
18	A₂	613	545	0.00
19	A₂	309	275	0.00
20	B₁	984	875	3.29
21	B₁	807	717	27.58
22	B₁	766	681	5.83
23	B₁	373	332	0.54
24	B₁	248	220	3.31
25	B₂	3519	3128	2.11
26	B₂	3515	3124	3.87
27	B₂	3503	3114	3.14
28	B₂	1768	1571	1.88
29	B₂	1572	1397	3.41
30	B₂	1411	1254	1.75
31	B₂	1355	1204	8.70
32	B₂	1164	1035	0.16
33	B₂	1121	997	3.74
34	B₂	943	839	0.03
35	B₂	699	622	0.27
36	B₂	449	399	0.30

Atom	y (Å)	z (Å)
C1	1.473	-0.631
C2	0.697	-1.883
C3	-0.697	-1.883
C4	-1.473	-0.631
C5	-0.689	2.087
C6	0.689	2.087
C7	0.734	0.533
C8	-0.734	0.533
H9	2.574	-0.665
H10	1.242	-2.840
H11	-1.242	-2.840
H12	-2.574	-0.665
H13	-1.472	2.866
H14	1.472	2.866

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4733	2.5060	2.9467	3.4728	2.8287	1.3786	2.4953	1.1014	2.2213	3.5003	4.0476	4.5718	3.4970
C2	1.4733		1.3947	2.5060	4.2051	3.9701	2.4163	2.8082	2.2375	1.1009	2.1623	3.4910	5.2212	4.8121
C3	2.5060	1.3947		1.4733	3.9701	4.2051	2.8082	2.4163	3.4910	2.1623	1.1009	2.2375	4.8121	5.2212
C4	2.9467	2.5060	1.4733		2.8287	3.4728	2.4953	1.3786	4.0476	3.5003	2.2213	1.1014	3.4970	4.5718
C5	3.4728	4.2051	3.9701	2.8287		1.3775	2.1070	1.5547	4.2684	5.2916	4.9579	3.3358	1.1046	2.2966
C6	2.8287	3.9701	4.2051	3.4728	1.3775		1.5547	2.1070	3.3358	4.9579	5.2916	4.2684	2.2966	1.1046
C7	1.3786	2.4163	2.8082	2.4953	2.1070	1.5547		1.4681	2.1956	3.4109	3.9090	3.5184	3.2109	2.4471
C8	2.4953	2.8082	2.4163	1.3786	1.5547	2.1070	1.4681		3.5184	3.9090	3.4109	2.1956	2.4471	3.2109
H9	1.1014	2.2375	3.4910	4.0476	4.2684	3.3358	2.1956	3.5184		2.5508	4.3922	5.1483	5.3700	3.6993
H10	2.2213	1.1009	2.1623	3.5003	5.2916	4.9579	3.4109	3.9090	2.5508		2.4834	4.3922	6.3185	5.7109
H11	3.5003	2.1623	1.1009	2.2213	4.9579	5.2916	3.9090	3.4109	4.3922	2.4834		2.5508	5.7109	6.3185
H12	4.0476	3.4910	2.2375	1.1014	3.3358	4.2684	3.5184	2.1956	5.1483	4.3922	2.5508		3.6993	5.3700
H13	4.5718	5.2212	4.8121	3.4970	1.1046	2.2966	3.2109	2.4471	5.3700	6.3185	5.7109	3.6993		2.9432
H14	3.4970	4.8121	5.2212	4.5718	2.2966	1.1046	2.4471	3.2109	3.6993	5.7109	6.3185	5.3700	2.9432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.784	C1	C2	H10	118.582
C1	C7	C6	149.243	C1	C7	N8	122.428
C2	C1	C7	115.788	C2	C1	H9	120.007
C2	C3	C4	121.784	C2	C3	H11	119.635
C3	C2	H10	119.635	C3	C4	N8	115.788
C3	C4	H12	120.007	C4	C3	H11	118.582
C4	N8	C5	149.243	C4	N8	C7	122.428
C5	C6	C7	91.671	C5	C6	H14	135.132
C5	N8	C7	88.329	C6	C5	N8	91.671
C6	C5	H13	135.132	C6	C7	N8	88.329
C7	C1	H9	124.204	C7	C6	H14	133.197
N8	C4	H12	124.204	N8	C5	H13	133.197

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)