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	hartrees
Energy at 0K	-308.230555
Energy at 298.15K	-308.236199
HF Energy	-308.230555
Nuclear repulsion energy	312.880861

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3101	6.66
2	A₁	3224	3064	8.17
3	A₁	3211	3051	11.63
4	A₁	1752	1665	2.80
5	A₁	1631	1550	0.43
6	A₁	1536	1460	3.03
7	A₁	1460	1387	12.04
8	A₁	1193	1134	0.04
9	A₁	1122	1066	0.16
10	A₁	1075	1022	0.27
11	A₁	991	942	3.74
12	A₁	834	792	0.53
13	A₁	549	522	0.12
14	A₂	988	939	0.00
15	A₂	934	887	0.00
16	A₂	896	851	0.00
17	A₂	782	743	0.00
18	A₂	585	556	0.00
19	A₂	291	276	0.00
20	B₁	932	886	8.37
21	B₁	760	722	92.72
22	B₁	721	685	7.33
23	B₁	360	342	1.86
24	B₁	233	222	10.95
25	B₂	3233	3072	0.05
26	B₂	3219	3059	20.42
27	B₂	3197	3038	0.16
28	B₂	1706	1621	0.64
29	B₂	1476	1403	4.31
30	B₂	1312	1247	5.04
31	B₂	1261	1199	12.03
32	B₂	1107	1052	1.52
33	B₂	1055	1003	1.16
34	B₂	877	834	0.56
35	B₂	653	621	0.64
36	B₂	422	401	3.74

Atom	y (Å)	z (Å)
C1	1.440	-0.617
C2	0.683	-1.843
C3	-0.683	-1.843
C4	-1.440	-0.617
C5	-0.671	2.041
C6	0.671	2.041
C7	0.715	0.525
C8	-0.715	0.525
H9	2.524	-0.645
H10	1.221	-2.786
H11	-1.221	-2.786
H12	-2.524	-0.645
H13	-1.440	2.803
H14	1.440	2.803

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4404	2.4514	2.8791	3.3942	2.7669	1.3527	2.4387	1.0851	2.1792	3.4323	3.9639	4.4709	3.4202
C2	1.4404		1.3666	2.4514	4.1134	3.8840	2.3685	2.7503	2.1966	1.0850	2.1248	3.4241	5.1083	4.7073
C3	2.4514	1.3666		1.4404	3.8840	4.1134	2.7503	2.3685	3.4241	2.1248	1.0850	2.1966	4.7073	5.1083
C4	2.8791	2.4514	1.4404		2.7669	3.3942	2.4387	1.3527	3.9639	3.4323	2.1792	1.0851	3.4202	4.4709
C5	3.3942	4.1134	3.8840	2.7669		1.3426	2.0541	1.5163	4.1742	5.1840	4.8575	3.2628	1.0824	2.2445
C6	2.7669	3.8840	4.1134	3.3942	1.3426		1.5163	2.0541	3.2628	4.8575	5.1840	4.1742	2.2445	1.0824
C7	1.3527	2.3685	2.7503	2.4387	2.0541	1.5163		1.4302	2.1545	3.3490	3.8352	3.4442	3.1357	2.3904
C8	2.4387	2.7503	2.3685	1.3527	1.5163	2.0541	1.4302		3.4442	3.8352	3.3490	2.1545	2.3904	3.1357
H9	1.0851	2.1966	3.4241	3.9639	4.1742	3.2628	2.1545	3.4442		2.5060	4.3140	5.0485	5.2537	3.6143
H10	2.1792	1.0850	2.1248	3.4323	5.1840	4.8575	3.3490	3.8352	2.5060		2.4424	4.3140	6.1896	5.5927
H11	3.4323	2.1248	1.0850	2.1792	4.8575	5.1840	3.8352	3.3490	4.3140	2.4424		2.5060	5.5927	6.1896
H12	3.9639	3.4241	2.1966	1.0851	3.2628	4.1742	3.4442	2.1545	5.0485	4.3140	2.5060		3.6143	5.2537
H13	4.4709	5.1083	4.7073	3.4202	1.0824	2.2445	3.1357	2.3904	5.2537	6.1896	5.5927	3.6143		2.8796
H14	3.4202	4.7073	5.1083	4.4709	2.2445	1.0824	2.3904	3.1357	3.6143	5.5927	6.1896	5.2537	2.8796

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.670	C1	C2	H10	118.610
C1	C7	C6	149.274	C1	C7	N8	122.381
C2	C1	C7	115.949	C2	C1	H9	120.213
C2	C3	C4	121.670	C2	C3	H11	119.720
C3	C2	H10	119.720	C3	C4	N8	115.949
C3	C4	H12	120.213	C4	C3	H11	118.610
C4	N8	C5	149.274	C4	N8	C7	122.381
C5	C6	C7	91.656	C5	C6	H14	135.238
C5	N8	C7	88.344	C6	C5	N8	91.656
C6	C5	H13	135.238	C6	C7	N8	88.344
C7	C1	H9	123.838	C7	C6	H14	133.106
N8	C4	H12	123.838	N8	C5	H13	133.106

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.189
2	C	-0.128
3	C	-0.128
4	C	-0.189
5	C	-0.122
6	C	-0.122
7	C	0.057
8	C	0.057
9	H	0.125
10	H	0.116
11	H	0.116
12	H	0.125
13	H	0.141
14	H	0.141

<r²>	219.746
(<r²>)^1/2	14.824

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)