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	hartrees
Energy at 0K	-307.447825
Energy at 298.15K
HF Energy	-306.353565
Nuclear repulsion energy	312.100219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3318	3116	10.21
2	A₁	3276	3077	14.77
3	A₁	3260	3062	7.41
4	A₁	1714	1610	0.50
5	A₁	1555	1461	3.75
6	A₁	1535	1442	4.03
7	A₁	1464	1375	7.11
8	A₁	1206	1133	0.02
9	A₁	1143	1073	0.15
10	A₁	1086	1020	0.93
11	A₁	1009	948	4.09
12	A₁	823	773	0.21
13	A₁	549	515	0.08
14	A₂	873	820	0.00
15	A₂	854	802	0.00
16	A₂	790	742	0.00
17	A₂	452	425	0.00
18	A₂	275	258	0.00
19	A₂	500i	469i	0.00
20	B₁	844	793	4.76
21	B₁	726	682	109.47
22	B₁	665	625	44.02
23	B₁	308	289	0.01
24	B₁	139	131	12.67
25	B₂	3289	3089	1.83
26	B₂	3268	3069	26.08
27	B₂	3249	3052	0.16
28	B₂	1664	1563	0.73
29	B₂	1487	1396	2.54
30	B₂	1325	1245	4.77
31	B₂	1274	1196	13.36
32	B₂	1124	1056	2.02
33	B₂	1059	994	1.60
34	B₂	871	818	0.52
35	B₂	655	615	1.34
36	B₂	421	395	3.75

Atom	y (Å)	z (Å)
C1	1.446	-0.622
C2	0.690	-1.844
C3	-0.690	-1.844
C4	-1.446	-0.622
C5	-0.680	2.043
C6	0.680	2.043
C7	0.717	0.529
C8	-0.717	0.529
H9	2.528	-0.652
H10	1.224	-2.785
H11	-1.224	-2.785
H12	-2.528	-0.652
H13	-1.446	2.805
H14	1.446	2.805

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4372	2.4611	2.8926	3.4095	2.7736	1.3632	2.4502	1.0825	2.1739	3.4364	3.9748	4.4841	3.4269
C2	1.4372		1.3798	2.4611	4.1218	3.8876	2.3736	2.7589	2.1916	1.0817	2.1327	3.4322	5.1160	4.7100
C3	2.4611	1.3798		1.4372	3.8876	4.1218	2.7589	2.3736	3.4322	2.1327	1.0817	2.1916	4.7100	5.1160
C4	2.8926	2.4611	1.4372		2.7736	3.4095	2.4502	1.3632	3.9748	3.4364	2.1739	1.0825	3.4269	4.4841
C5	3.4095	4.1218	3.8876	2.7736		1.3591	2.0596	1.5146	4.1896	5.1899	4.8587	3.2680	1.0800	2.2574
C6	2.7736	3.8876	4.1218	3.4095	1.3591		1.5146	2.0596	3.2680	4.8587	5.1899	4.1896	2.2574	1.0800
C7	1.3632	2.3736	2.7589	2.4502	2.0596	1.5146		1.4331	2.1626	3.3526	3.8404	3.4530	3.1389	2.3895
C8	2.4502	2.7589	2.3736	1.3632	1.5146	2.0596	1.4331		3.4530	3.8404	3.3526	2.1626	2.3895	3.1389
H9	1.0825	2.1916	3.4322	3.9748	4.1896	3.2680	2.1626	3.4530		2.5004	4.3166	5.0568	5.2666	3.6218
H10	2.1739	1.0817	2.1327	3.4364	5.1899	4.8587	3.3526	3.8404	2.5004		2.4485	4.3166	6.1944	5.5939
H11	3.4364	2.1327	1.0817	2.1739	4.8587	5.1899	3.8404	3.3526	4.3166	2.4485		2.5004	5.5939	6.1944
H12	3.9748	3.4322	2.1916	1.0825	3.2680	4.1896	3.4530	2.1626	5.0568	4.3166	2.5004		3.6218	5.2666
H13	4.4841	5.1160	4.7100	3.4269	1.0800	2.2574	3.1389	2.3895	5.2666	6.1944	5.5939	3.6218		2.8911
H14	3.4269	4.7100	5.1160	4.4841	2.2574	1.0800	2.3895	3.1389	3.6218	5.5939	6.1944	5.2666	2.8911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.756	C1	C2	H10	118.640
C1	C7	C6	149.030	C1	C7	N8	122.368
C2	C1	C7	115.876	C2	C1	H9	120.208
C2	C3	C4	121.756	C2	C3	H11	119.604
C3	C2	H10	119.604	C3	C4	N8	115.876
C3	C4	H12	120.208	C4	C3	H11	118.640
C4	N8	C5	149.030	C4	N8	C7	122.368
C5	C6	C7	91.398	C5	C6	H14	135.172
C5	N8	C7	88.602	C6	C5	N8	91.398
C6	C5	H13	135.172	C6	C7	N8	88.602
C7	C1	H9	123.916	C7	C6	H14	133.430
N8	C4	H12	123.916	N8	C5	H13	133.430

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)