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	hartrees
Energy at 0K	-307.560445
Energy at 298.15K	-307.565971
HF Energy	-306.363282
Nuclear repulsion energy	312.471801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3111	5.66
2	A₁	3255	3075	7.92
3	A₁	3241	3061	5.62
4	A₁	1702	1607	2.06
5	A₁	1539	1453	0.87
6	A₁	1516	1432	1.55
7	A₁	1444	1364	10.77
8	A₁	1192	1125	0.16
9	A₁	1126	1063	0.17
10	A₁	1074	1015	0.55
11	A₁	1002	947	2.75
12	A₁	814	769	0.52
13	A₁	541	511	0.05
14	A₂	931	879	0.00
15	A₂	887	838	0.00
16	A₂	835	789	0.00
17	A₂	717	677	0.00
18	A₂	564	533	0.00
19	A₂	290	274	0.00
20	B₁	889	839	4.95
21	B₁	751	710	75.72
22	B₁	711	672	12.68
23	B₁	352	332	1.87
24	B₁	232	219	9.29
25	B₂	3263	3082	0.47
26	B₂	3248	3068	14.74
27	B₂	3229	3050	0.11
28	B₂	1644	1553	0.64
29	B₂	1464	1382	4.17
30	B₂	1302	1230	3.63
31	B₂	1250	1180	14.62
32	B₂	1114	1052	1.00
33	B₂	1039	981	1.78
34	B₂	866	818	0.44
35	B₂	646	610	1.33
36	B₂	416	393	3.21

Atom	y (Å)	z (Å)
C1	1.444	-0.621
C2	0.688	-1.841
C3	-0.688	-1.841
C4	-1.444	-0.621
C5	-0.678	2.041
C6	0.678	2.041
C7	0.716	0.527
C8	-0.716	0.527
H9	2.527	-0.652
H10	1.224	-2.782
H11	-1.224	-2.782
H12	-2.527	-0.652
H13	-1.447	2.801
H14	1.447	2.801

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4344	2.4557	2.8876	3.4046	2.7703	1.3591	2.4462	1.0838	2.1717	3.4330	3.9710	4.4801	3.4227
C2	1.4344		1.3759	2.4557	4.1149	3.8816	2.3674	2.7524	2.1898	1.0834	2.1313	3.4277	5.1092	4.7035
C3	2.4557	1.3759		1.4344	3.8816	4.1149	2.7524	2.3674	3.4277	2.1313	1.0834	2.1898	4.7035	5.1092
C4	2.8876	2.4557	1.4344		2.7703	3.4046	2.4462	1.3591	3.9710	3.4330	2.1717	1.0838	3.4227	4.4801
C5	3.4046	4.1149	3.8816	2.7703		1.3562	2.0586	1.5149	4.1864	5.1845	4.8538	3.2667	1.0812	2.2570
C6	2.7703	3.8816	4.1149	3.4046	1.3562		1.5149	2.0586	3.2667	4.8538	5.1845	4.1864	2.2570	1.0812
C7	1.3591	2.3674	2.7524	2.4462	2.0586	1.5149		1.4326	2.1606	3.3473	3.8356	3.4510	3.1391	2.3891
C8	2.4462	2.7524	2.3674	1.3591	1.5149	2.0586	1.4326		3.4510	3.8356	3.3473	2.1606	2.3891	3.1391
H9	1.0838	2.1898	3.4277	3.9710	4.1864	3.2667	2.1606	3.4510		2.4969	4.3138	5.0543	5.2648	3.6183
H10	2.1717	1.0834	2.1313	3.4330	5.1845	4.8538	3.3473	3.8356	2.4969		2.4483	4.3138	6.1893	5.5877
H11	3.4330	2.1313	1.0834	2.1717	4.8538	5.1845	3.8356	3.3473	4.3138	2.4483		2.4969	5.5877	6.1893
H12	3.9710	3.4277	2.1898	1.0838	3.2667	4.1864	3.4510	2.1606	5.0543	4.3138	2.4969		3.6183	5.2648
H13	4.4801	5.1092	4.7035	3.4227	1.0812	2.2570	3.1391	2.3891	5.2648	6.1893	5.5877	3.6183		2.8939
H14	3.4227	4.7035	5.1092	4.4801	2.2570	1.0812	2.3891	3.1391	3.6183	5.5877	6.1893	5.2648	2.8939

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.799	C1	C2	H10	118.537
C1	C7	C6	149.085	C1	C7	N8	122.360
C2	C1	C7	115.841	C2	C1	H9	120.181
C2	C3	C4	121.799	C2	C3	H11	119.665
C3	C2	H10	119.665	C3	C4	N8	115.841
C3	C4	H12	120.181	C4	C3	H11	118.537
C4	N8	C5	149.085	C4	N8	C7	122.360
C5	C6	C7	91.445	C5	C6	H14	135.322
C5	N8	C7	88.555	C6	C5	N8	91.445
C6	C5	H13	135.322	C6	C7	N8	88.555
C7	C1	H9	123.978	C7	C6	H14	133.233
N8	C4	H12	123.978	N8	C5	H13	133.233

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)