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	hartrees
Energy at 0K	-307.422591
Energy at 298.15K	-307.427985
HF Energy	-306.333439
Nuclear repulsion energy	312.042653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3276	3112	11.86
2	A₁	3224	3062	15.18
3	A₁	3209	3048	13.35
4	A₁	1756	1668	1.97
5	A₁	1598	1517	1.77
6	A₁	1542	1465	2.00
7	A₁	1472	1398	11.16
8	A₁	1222	1161	0.01
9	A₁	1122	1066	0.05
10	A₁	1093	1038	0.41
11	A₁	982	933	2.70
12	A₁	835	793	0.32
13	A₁	553	525	0.12
14	A₂	907	861	0.00
15	A₂	872	828	0.00
16	A₂	810	770	0.00
17	A₂	564	535	0.00
18	A₂	531	504	0.00
19	A₂	290	275	0.00
20	B₁	868	825	8.73
21	B₁	749	712	84.04
22	B₁	700	665	24.41
23	B₁	342	325	0.57
24	B₁	232	220	10.34
25	B₂	3248	3085	2.26
26	B₂	3218	3056	31.32
27	B₂	3195	3035	0.23
28	B₂	1722	1635	0.08
29	B₂	1493	1418	4.88
30	B₂	1336	1269	2.99
31	B₂	1280	1216	12.05
32	B₂	1118	1062	1.19
33	B₂	1069	1016	0.79
34	B₂	892	847	0.49
35	B₂	665	632	0.83
36	B₂	428	407	3.57

Atom	y (Å)	z (Å)
C1	1.445	-0.618
C2	0.685	-1.847
C3	-0.685	-1.847
C4	-1.445	-0.618
C5	-0.677	2.044
C6	0.677	2.044
C7	0.719	0.526
C8	-0.719	0.526
H9	2.534	-0.646
H10	1.224	-2.793
H11	-1.224	-2.793
H12	-2.534	-0.646
H13	-1.447	2.809
H14	1.447	2.809

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4455	2.4599	2.8907	3.4038	2.7701	1.3548	2.4479	1.0889	2.1867	3.4434	3.9793	4.4840	3.4265
C2	1.4455		1.3706	2.4599	4.1223	3.8908	2.3733	2.7575	2.2044	1.0885	2.1306	3.4358	5.1210	4.7179
C3	2.4599	1.3706		1.4455	3.8908	4.1223	2.7575	2.3733	3.4358	2.1306	1.0885	2.2044	4.7179	5.1210
C4	2.8907	2.4599	1.4455		2.7701	3.4038	2.4479	1.3548	3.9793	3.4434	2.1867	1.0889	3.4265	4.4840
C5	3.4038	4.1223	3.8908	2.7701		1.3534	2.0619	1.5183	4.1885	5.1967	4.8676	3.2688	1.0857	2.2572
C6	2.7701	3.8908	4.1223	3.4038	1.3534		1.5183	2.0619	3.2688	4.8676	5.1967	4.1885	2.2572	1.0857
C7	1.3548	2.3733	2.7575	2.4479	2.0619	1.5183		1.4380	2.1605	3.3572	3.8458	3.4576	3.1468	2.3961
C8	2.4479	2.7575	2.3733	1.3548	1.5183	2.0619	1.4380		3.4576	3.8458	3.3572	2.1605	2.3961	3.1468
H9	1.0889	2.2044	3.4358	3.9793	4.1885	3.2688	2.1605	3.4576		2.5150	4.3277	5.0677	5.2711	3.6221
H10	2.1867	1.0885	2.1306	3.4434	5.1967	4.8676	3.3572	3.8458	2.5150		2.4476	4.3277	6.2060	5.6064
H11	3.4434	2.1306	1.0885	2.1867	4.8676	5.1967	3.8458	3.3572	4.3277	2.4476		2.5150	5.6064	6.2060
H12	3.9793	3.4358	2.2044	1.0889	3.2688	4.1885	3.4576	2.1605	5.0677	4.3277	2.5150		3.6221	5.2711
H13	4.4840	5.1210	4.7179	3.4265	1.0857	2.2572	3.1468	2.3961	5.2711	6.2060	5.6064	3.6221		2.8938
H14	3.4265	4.7179	5.1210	4.4840	2.2572	1.0857	2.3961	3.1468	3.6221	5.6064	6.2060	5.2711	2.8938

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.726	C1	C2	H10	118.621
C1	C7	C6	149.176	C1	C7	N8	122.421
C2	C1	C7	115.853	C2	C1	H9	120.220
C2	C3	C4	121.726	C2	C3	H11	119.653
C3	C2	H10	119.653	C3	C4	N8	115.853
C3	C4	H12	120.220	C4	C3	H11	118.621
C4	N8	C5	149.176	C4	N8	C7	122.421
C5	C6	C7	91.597	C5	C6	H14	135.187
C5	N8	C7	88.403	C6	C5	N8	91.597
C6	C5	H13	135.187	C6	C7	N8	88.403
C7	C1	H9	123.927	C7	C6	H14	133.217
N8	C4	H12	123.927	N8	C5	H13	133.217

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

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

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)