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	hartrees
Energy at 0K	-306.920763
Energy at 298.15K
HF Energy	-306.209836
Nuclear repulsion energy	308.036115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3103	18.17
2	A₁	3210	3050	21.49
3	A₁	3190	3031	11.54
4	A₁	1674	1590	0.94
5	A₁	1501	1426	2.62
6	A₁	1484	1410	2.55
7	A₁	1442	1370	9.90
8	A₁	1231	1169	0.00
9	A₁	1096	1041	0.01
10	A₁	1086	1032	0.31
11	A₁	982	933	1.94
12	A₁	801	761	0.14
13	A₁	545	518	0.01
14	A₂	848	805	0.00
15	A₂	828	787	0.00
16	A₂	705	670	0.00
17	A₂	484	460	0.00
18	A₂	278	264	0.00
19	A₂	400i	380i	0.00
20	B₁	803	763	4.24
21	B₁	722	686	82.47
22	B₁	608	578	60.79
23	B₁	321	305	0.22
24	B₁	140	133	7.25
25	B₂	3233	3072	4.12
26	B₂	3200	3040	39.27
27	B₂	3176	3018	0.00
28	B₂	1637	1556	1.08
29	B₂	1479	1405	4.25
30	B₂	1327	1261	0.53
31	B₂	1268	1205	15.20
32	B₂	1115	1060	1.01
33	B₂	1064	1011	1.84
34	B₂	855	813	0.06
35	B₂	665	632	1.33
36	B₂	398	378	3.30

Atom	y (Å)	z (Å)
C1	1.464	-0.631
C2	0.697	-1.872
C3	-0.697	-1.872
C4	-1.464	-0.631
C5	-0.690	2.077
C6	0.690	2.077
C7	0.730	0.533
C8	-0.730	0.533
H9	2.555	-0.664
H10	1.238	-2.820
H11	-1.238	-2.820
H12	-2.555	-0.664
H13	-1.459	2.845
H14	1.459	2.845

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4581	2.4916	2.9270	3.4594	2.8161	1.3754	2.4833	1.0917	2.2002	3.4767	4.0184	4.5413	3.4756
C2	1.4581		1.3945	2.4916	4.1847	3.9482	2.4044	2.7960	2.2158	1.0913	2.1548	3.4691	5.1859	4.7773
C3	2.4916	1.3945		1.4581	3.9482	4.1847	2.7960	2.4044	3.4691	2.1548	1.0913	2.2158	4.7773	5.1859
C4	2.9270	2.4916	1.4581		2.8161	3.4594	2.4833	1.3754	4.0184	3.4767	2.2002	1.0917	3.4756	4.5413
C5	3.4594	4.1847	3.9482	2.8161		1.3792	2.0976	1.5446	4.2466	5.2620	4.9268	3.3147	1.0873	2.2821
C6	2.8161	3.9482	4.1847	3.4594	1.3792		1.5446	2.0976	3.3147	4.9268	5.2620	4.2466	2.2821	1.0873
C7	1.3754	2.4044	2.7960	2.4833	2.0976	1.5446		1.4605	2.1816	3.3904	3.8872	3.4960	3.1843	2.4242
C8	2.4833	2.7960	2.4044	1.3754	1.5446	2.0976	1.4605		3.4960	3.8872	3.3904	2.1816	2.4242	3.1843
H9	1.0917	2.2158	3.4691	4.0184	4.2466	3.3147	2.1816	3.4960		2.5265	4.3626	5.1094	5.3310	3.6751
H10	2.2002	1.0913	2.1548	3.4767	5.2620	4.9268	3.3904	3.8872	2.5265		2.4757	4.3626	6.2736	5.6685
H11	3.4767	2.1548	1.0913	2.2002	4.9268	5.2620	3.8872	3.3904	4.3626	2.4757		2.5265	5.6685	6.2736
H12	4.0184	3.4691	2.2158	1.0917	3.3147	4.2466	3.4960	2.1816	5.1094	4.3626	2.5265		3.6751	5.3310
H13	4.5413	5.1859	4.7773	3.4756	1.0873	2.2821	3.1843	2.4242	5.3310	6.2736	5.6685	3.6751		2.9188
H14	3.4756	4.7773	5.1859	4.5413	2.2821	1.0873	2.4242	3.1843	3.6751	5.6685	6.2736	5.3310	2.9188

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.702	C1	C2	H10	118.606
C1	C7	C6	149.292	C1	C7	N8	122.217
C2	C1	C7	116.081	C2	C1	H9	119.998
C2	C3	C4	121.702	C2	C3	H11	119.692
C3	C2	H10	119.692	C3	C4	N8	116.081
C3	C4	H12	119.998	C4	C3	H11	118.606
C4	N8	C5	149.292	C4	N8	C7	122.217
C5	C6	C7	91.509	C5	C6	H14	135.068
C5	N8	C7	88.491	C6	C5	N8	91.509
C6	C5	H13	135.068	C6	C7	N8	88.491
C7	C1	H9	123.921	C7	C6	H14	133.423
N8	C4	H12	123.921	N8	C5	H13	133.423

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)