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	hartrees
Energy at 0K	-306.907680
Energy at 298.15K	-306.912831
HF Energy	-306.230974
Nuclear repulsion energy	305.660661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3262	3149	20.04
2	A₁	3206	3095	20.28
3	A₁	3183	3072	20.69
4	A₁	1654	1597	0.66
5	A₁	1472	1421	0.15
6	A₁	1456	1406	11.67
7	A₁	1412	1363	9.14
8	A₁	1205	1163	0.00
9	A₁	1087	1049	0.11
10	A₁	1070	1033	1.88
11	A₁	958	925	3.62
12	A₁	785	758	0.04
13	A₁	538	519	0.02
14	A₂	847	817	0.00
15	A₂	831	802	0.00
16	A₂	792	765	0.00
17	A₂	588	568	0.00
18	A₂	537	519	0.00
19	A₂	266	256	0.00
20	B₁	812	784	21.04
21	B₁	709	684	160.60
22	B₁	674	650	1.84
23	B₁	334	322	1.72
24	B₁	198	191	18.68
25	B₂	3226	3114	4.47
26	B₂	3196	3085	40.52
27	B₂	3163	3053	0.34
28	B₂	1613	1557	1.21
29	B₂	1444	1393	3.87
30	B₂	1304	1258	1.48
31	B₂	1254	1210	13.90
32	B₂	1093	1055	2.16
33	B₂	1044	1008	0.47
34	B₂	861	831	0.36
35	B₂	654	632	2.30
36	B₂	400	386	3.81

Atom	y (Å)	z (Å)
C1	1.477	-0.634
C2	0.704	-1.886
C3	-0.704	-1.886
C4	-1.477	-0.634
C5	-0.697	2.090
C6	0.697	2.090
C7	0.736	0.538
C8	-0.736	0.538
H9	2.570	-0.665
H10	1.247	-2.838
H11	-1.247	-2.838
H12	-2.570	-0.665
H13	-1.473	2.854
H14	1.473	2.854

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4717	2.5149	2.9542	3.4852	2.8332	1.3868	2.5040	1.0936	2.2157	3.5034	4.0475	4.5680	3.4877
C2	1.4717		1.4077	2.5149	4.2157	3.9760	2.4245	2.8195	2.2307	1.0953	2.1700	3.4946	5.2159	4.8019
C3	2.5149	1.4077		1.4717	3.9760	4.2157	2.8195	2.4245	3.4946	2.1700	1.0953	2.2307	4.8019	5.2159
C4	2.9542	2.5149	1.4717		2.8332	3.4852	2.5040	1.3868	4.0475	3.5034	2.2157	1.0936	3.4877	4.5680
C5	3.4852	4.2157	3.9760	2.8332		1.3946	2.1122	1.5522	4.2737	5.2970	4.9579	3.3310	1.0887	2.3007
C6	2.8332	3.9760	4.2157	3.4852	1.3946		1.5522	2.1122	3.3310	4.9579	5.2970	4.2737	2.3007	1.0887
C7	1.3868	2.4245	2.8195	2.5040	2.1122	1.5522		1.4714	2.1937	3.4141	3.9146	3.5180	3.2000	2.4302
C8	2.5040	2.8195	2.4245	1.3868	1.5522	2.1122	1.4714		3.5180	3.9146	3.4141	2.1937	2.4302	3.2000
H9	1.0936	2.2307	3.4946	4.0475	4.2737	3.3310	2.1937	3.5180		2.5444	4.3920	5.1406	5.3597	3.6855
H10	2.2157	1.0953	2.1700	3.5034	5.2970	4.9579	3.4141	3.9146	2.5444		2.4931	4.3920	6.3076	5.6958
H11	3.5034	2.1700	1.0953	2.2157	4.9579	5.2970	3.9146	3.4141	4.3920	2.4931		2.5444	5.6958	6.3076
H12	4.0475	3.4946	2.2307	1.0936	3.3310	4.2737	3.5180	2.1937	5.1406	4.3920	2.5444		3.6855	5.3597
H13	4.5680	5.2159	4.8019	3.4877	1.0887	2.3007	3.2000	2.4302	5.3597	6.3076	5.6958	3.6855		2.9459
H14	3.4877	4.8019	5.2159	4.5680	2.3007	1.0887	2.4302	3.2000	3.6855	5.6958	6.3076	5.3597	2.9459

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.695	C1	C2	H10	118.604
C1	C7	C6	149.101	C1	C7	N8	122.317
C2	C1	C7	115.988	C2	C1	H9	120.087
C2	C3	C4	121.695	C2	C3	H11	119.701
C3	C2	H10	119.701	C3	C4	N8	115.988
C3	C4	H12	120.087	C4	C3	H11	118.604
C4	N8	C5	149.101	C4	N8	C7	122.317
C5	C6	C7	91.418	C5	C6	H14	135.438
C5	N8	C7	88.582	C6	C5	N8	91.418
C6	C5	H13	135.438	C6	C7	N8	88.582
C7	C1	H9	123.925	C7	C6	H14	133.144
N8	C4	H12	123.925	N8	C5	H13	133.144

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)