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	hartrees
Energy at 0K	-307.383898
Energy at 298.15K	-307.389222
HF Energy	-306.333072
Nuclear repulsion energy	311.741914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3093	12.01
2	A₁	3222	3043	15.83
3	A₁	3207	3028	12.87
4	A₁	1752	1654	1.90
5	A₁	1594	1506	1.84
6	A₁	1539	1453	2.06
7	A₁	1470	1388	11.00
8	A₁	1220	1152	0.01
9	A₁	1120	1058	0.05
10	A₁	1092	1031	0.38
11	A₁	982	927	2.69
12	A₁	834	788	0.32
13	A₁	552	521	0.12
14	A₂	899	849	0.00
15	A₂	866	818	0.00
16	A₂	798	754	0.00
17	A₂	543	513	0.00
18	A₂	509	480	0.00
19	A₂	287	271	0.00
20	B₁	859	811	8.54
21	B₁	744	703	82.01
22	B₁	691	653	26.92
23	B₁	336	317	0.37
24	B₁	226	213	10.30
25	B₂	3247	3066	2.29
26	B₂	3215	3036	31.66
27	B₂	3194	3016	0.18
28	B₂	1718	1622	0.08
29	B₂	1492	1409	4.82
30	B₂	1334	1260	2.93
31	B₂	1278	1207	12.04
32	B₂	1118	1056	1.16
33	B₂	1068	1008	0.80
34	B₂	890	840	0.50
35	B₂	664	627	0.82
36	B₂	427	403	3.57

Atom	y (Å)	z (Å)
C1	1.450	-0.621
C2	0.688	-1.845
C3	-0.688	-1.845
C4	-1.450	-0.621
C5	-0.678	2.046
C6	0.678	2.046
C7	0.716	0.523
C8	-0.716	0.523
H9	2.538	-0.644
H10	1.222	-2.794
H11	-1.222	-2.794
H12	-2.538	-0.644
H13	-1.434	2.825
H14	1.434	2.825

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4421	2.4639	2.8997	3.4115	2.7756	1.3586	2.4489	1.0887	2.1854	3.4446	3.9882	4.4934	3.4458
C2	1.4421		1.3764	2.4639	4.1238	3.8908	2.3679	2.7527	2.2058	1.0890	2.1333	3.4428	5.1299	4.7295
C3	2.4639	1.3764		1.4421	3.8908	4.1238	2.7527	2.3679	3.4428	2.1333	1.0890	2.2058	4.7295	5.1299
C4	2.8997	2.4639	1.4421		2.7756	3.4115	2.4489	1.3586	3.9882	3.4446	2.1854	1.0887	3.4458	4.4934
C5	3.4115	4.1238	3.8908	2.7756		1.3568	2.0648	1.5235	4.1931	5.1997	4.8703	3.2701	1.0857	2.2518
C6	2.7756	3.8908	4.1238	3.4115	1.3568		1.5235	2.0648	3.2701	4.8703	5.1997	4.1931	2.2518	1.0857
C7	1.3586	2.3679	2.7527	2.4489	2.0648	1.5235		1.4316	2.1640	3.3552	3.8415	3.4569	3.1502	2.4120
C8	2.4489	2.7527	2.3679	1.3586	1.5235	2.0648	1.4316		3.4569	3.8415	3.3552	2.1640	2.4120	3.1502
H9	1.0887	2.2058	3.4428	3.9882	4.1931	3.2701	2.1640	3.4569		2.5208	4.3320	5.0767	5.2741	3.6406
H10	2.1854	1.0890	2.1333	3.4446	5.1997	4.8703	3.3552	3.8415	2.5208		2.4448	4.3320	6.2156	5.6233
H11	3.4446	2.1333	1.0890	2.1854	4.8703	5.1997	3.8415	3.3552	4.3320	2.4448		2.5208	5.6233	6.2156
H12	3.9882	3.4428	2.2058	1.0887	3.2701	4.1931	3.4569	2.1640	5.0767	4.3320	2.5208		3.6406	5.2741
H13	4.4934	5.1299	4.7295	3.4458	1.0857	2.2518	3.1502	2.4120	5.2741	6.2156	5.6233	3.6406		2.8683
H14	3.4458	4.7295	5.1299	4.4934	2.2518	1.0857	2.4120	3.1502	3.6406	5.6233	6.2156	5.2741	2.8683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.882	C1	C2	H10	118.741
C1	C7	C6	148.699	C1	C7	N8	122.706
C2	C1	C7	115.412	C2	C1	H9	120.650
C2	C3	C4	121.882	C2	C3	H11	119.376
C3	C2	H10	119.376	C3	C4	N8	115.412
C3	C4	H12	120.650	C4	C3	H11	118.741
C4	N8	C5	148.699	C4	N8	C7	122.706
C5	C6	C7	91.405	C5	C6	H14	134.115
C5	N8	C7	88.595	C6	C5	N8	91.405
C6	C5	H13	134.115	C6	C7	N8	88.595
C7	C1	H9	123.938	C7	C6	H14	134.481
N8	C4	H12	123.938	N8	C5	H13	134.481

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

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

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)