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	hartrees
Energy at 0K	-307.437604
Energy at 298.15K
HF Energy	-306.354517
Nuclear repulsion energy	311.886593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3324	3132	10.64
2	A₁	3275	3086	14.68
3	A₁	3259	3071	12.11
4	A₁	1751	1650	0.48
5	A₁	1601	1509	4.61
6	A₁	1539	1450	4.16
7	A₁	1474	1389	7.21
8	A₁	1216	1146	0.00
9	A₁	1125	1060	0.04
10	A₁	1097	1033	0.28
11	A₁	983	926	3.49
12	A₁	834	786	0.23
13	A₁	552	520	0.17
14	A₂	903	850	0.00
15	A₂	866	816	0.00
16	A₂	815	768	0.00
17	A₂	488	460	0.00
18	A₂	287	270	0.00
19	A₂	281i	265i	0.00
20	B₁	862	812	8.42
21	B₁	739	696	110.10
22	B₁	688	648	31.18
23	B₁	316	297	0.02
24	B₁	170	160	13.35
25	B₂	3295	3105	2.49
26	B₂	3268	3079	31.25
27	B₂	3246	3059	0.04
28	B₂	1721	1622	0.06
29	B₂	1497	1410	2.87
30	B₂	1340	1263	3.79
31	B₂	1291	1216	11.33
32	B₂	1118	1053	2.11
33	B₂	1072	1010	0.78
34	B₂	890	839	0.55
35	B₂	665	627	1.33
36	B₂	427	402	3.45

Atom	y (Å)	z (Å)
C1	1.447	-0.619
C2	0.687	-1.850
C3	-0.687	-1.850
C4	-1.447	-0.619
C5	-0.677	2.047
C6	0.677	2.047
C7	0.719	0.527
C8	-0.719	0.527
H9	2.529	-0.647
H10	1.221	-2.790
H11	-1.221	-2.790
H12	-2.529	-0.647
H13	-1.443	2.808
H14	1.443	2.808

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4466	2.4630	2.8940	3.4086	2.7744	1.3573	2.4506	1.0825	2.1831	3.4400	3.9763	4.4827	3.4269
C2	1.4466		1.3731	2.4630	4.1279	3.8961	2.3765	2.7609	2.2005	1.0821	2.1270	3.4333	5.1211	4.7185
C3	2.4630	1.3731		1.4466	3.8961	4.1279	2.7609	2.3765	3.4333	2.1270	1.0821	2.2005	4.7185	5.1211
C4	2.8940	2.4630	1.4466		2.7744	3.4086	2.4506	1.3573	3.9763	3.4400	2.1831	1.0825	3.4269	4.4827
C5	3.4086	4.1279	3.8961	2.7744		1.3549	2.0641	1.5204	4.1876	5.1962	4.8674	3.2685	1.0795	2.2528
C6	2.7744	3.8961	4.1279	3.4086	1.3549		1.5204	2.0641	3.2685	4.8674	5.1962	4.1876	2.2528	1.0795
C7	1.3573	2.3765	2.7609	2.4506	2.0641	1.5204		1.4385	2.1571	3.3549	3.8429	3.4539	3.1430	2.3932
C8	2.4506	2.7609	2.3765	1.3573	1.5204	2.0641	1.4385		3.4539	3.8429	3.3549	2.1571	2.3932	3.1430
H9	1.0825	2.2005	3.4333	3.9763	4.1876	3.2685	2.1571	3.4539		2.5112	4.3197	5.0584	5.2641	3.6215
H10	2.1831	1.0821	2.1270	3.4400	5.1962	4.8674	3.3549	3.8429	2.5112		2.4422	4.3197	6.1998	5.6027
H11	3.4400	2.1270	1.0821	2.1831	4.8674	5.1962	3.8429	3.3549	4.3197	2.4422		2.5112	5.6027	6.1998
H12	3.9763	3.4333	2.2005	1.0825	3.2685	4.1876	3.4539	2.1571	5.0584	4.3197	2.5112		3.6215	5.2641
H13	4.4827	5.1211	4.7185	3.4269	1.0795	2.2528	3.1430	2.3932	5.2641	6.1998	5.6027	3.6215		2.8855
H14	3.4269	4.7185	5.1211	4.4827	2.2528	1.0795	2.3932	3.1430	3.6215	5.6027	6.1998	5.2641	2.8855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.716	C1	C2	H10	118.681
C1	C7	C6	149.150	C1	C7	N8	122.425
C2	C1	C7	115.859	C2	C1	H9	120.245
C2	C3	C4	121.716	C2	C3	H11	119.603
C3	C2	H10	119.603	C3	C4	N8	115.859
C3	C4	H12	120.245	C4	C3	H11	118.681
C4	N8	C5	149.150	C4	N8	C7	122.425
C5	C6	C7	91.575	C5	C6	H14	135.148
C5	N8	C7	88.425	C6	C5	N8	91.575
C6	C5	H13	135.148	C6	C7	N8	88.425
C7	C1	H9	123.895	C7	C6	H14	133.277
N8	C4	H12	123.895	N8	C5	H13	133.277

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CCD/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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)