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	hartrees
Energy at 0K	-307.972077
Energy at 298.15K	-307.977483
HF Energy	-307.972077
Nuclear repulsion energy	310.667660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3140	13.52
2	A₁	3143	3100	16.44
3	A₁	3127	3084	8.76
4	A₁	1672	1649	2.37
5	A₁	1538	1517	1.12
6	A₁	1487	1466	1.24
7	A₁	1408	1389	8.03
8	A₁	1158	1142	0.00
9	A₁	1087	1072	0.00
10	A₁	1041	1027	0.89
11	A₁	972	959	3.03
12	A₁	802	791	0.14
13	A₁	534	527	0.15
14	A₂	919	907	0.00
15	A₂	867	856	0.00
16	A₂	834	822	0.00
17	A₂	752	742	0.00
18	A₂	561	554	0.00
19	A₂	286	282	0.00
20	B₁	870	858	6.57
21	B₁	721	711	88.80
22	B₁	696	687	0.53
23	B₁	349	344	1.53
24	B₁	227	224	8.58
25	B₂	3153	3110	2.29
26	B₂	3134	3092	31.59
27	B₂	3116	3074	0.06
28	B₂	1613	1591	0.21
29	B₂	1421	1401	2.97
30	B₂	1267	1250	3.78
31	B₂	1216	1199	11.98
32	B₂	1073	1059	1.56
33	B₂	1018	1004	1.35
34	B₂	845	833	0.31
35	B₂	633	625	0.85
36	B₂	411	405	3.78

Atom	y (Å)	z (Å)
C1	1.450	-0.623
C2	0.691	-1.855
C3	-0.691	-1.855
C4	-1.450	-0.623
C5	-0.681	2.052
C6	0.681	2.052
C7	0.721	0.533
C8	-0.721	0.533
H9	2.545	-0.653
H10	1.235	-2.805
H11	-1.235	-2.805
H12	-2.545	-0.653
H13	-1.458	2.819
H14	1.458	2.819

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4477	2.4703	2.9009	3.4202	2.7835	1.3666	2.4602	1.0948	2.1925	3.4599	3.9954	4.5060	3.4421
C2	1.4477		1.3812	2.4703	4.1409	3.9072	2.3883	2.7743	2.2097	1.0945	2.1468	3.4515	5.1443	4.7368
C3	2.4703	1.3812		1.4477	3.9072	4.1409	2.7743	2.3883	3.4515	2.1468	1.0945	2.2097	4.7368	5.1443
C4	2.9009	2.4703	1.4477		2.7835	3.4202	2.4602	1.3666	3.9954	3.4599	2.1925	1.0948	3.4421	4.5060
C5	3.4202	4.1409	3.9072	2.7835		1.3616	2.0673	1.5196	4.2099	5.2209	4.8883	3.2853	1.0917	2.2717
C6	2.7835	3.9072	4.1409	3.4202	1.3616		1.5196	2.0673	3.2853	4.8883	5.2209	4.2099	2.2717	1.0917
C7	1.3666	2.3883	2.7743	2.4602	2.0673	1.5196		1.4427	2.1754	3.3770	3.8687	3.4749	3.1582	2.4018
C8	2.4602	2.7743	2.3883	1.3666	1.5196	2.0673	1.4427		3.4749	3.8687	3.3770	2.1754	2.4018	3.1582
H9	1.0948	2.2097	3.4515	3.9954	4.2099	3.2853	2.1754	3.4749		2.5190	4.3491	5.0897	5.2987	3.6387
H10	2.1925	1.0945	2.1468	3.4599	5.2209	4.8883	3.3770	3.8687	2.5190		2.4696	4.3491	6.2351	5.6283
H11	3.4599	2.1468	1.0945	2.1925	4.8883	5.2209	3.8687	3.3770	4.3491	2.4696		2.5190	5.6283	6.2351
H12	3.9954	3.4515	2.2097	1.0948	3.2853	4.2099	3.4749	2.1754	5.0897	4.3491	2.5190		3.6387	5.2987
H13	4.5060	5.1443	4.7368	3.4421	1.0917	2.2717	3.1582	2.4018	5.2987	6.2351	5.6283	3.6387		2.9150
H14	3.4421	4.7368	5.1443	4.5060	2.2717	1.0917	2.4018	3.1582	3.6387	5.6283	6.2351	5.2987	2.9150

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.659	C1	C2	H10	118.525
C1	C7	C6	149.286	C1	C7	N8	122.243
C2	C1	C7	116.098	C2	C1	H9	120.070
C2	C3	C4	121.659	C2	C3	H11	119.816
C3	C2	H10	119.816	C3	C4	N8	116.098
C3	C4	H12	120.070	C4	C3	H11	118.525
C4	N8	C5	149.286	C4	N8	C7	122.243
C5	C6	C7	91.529	C5	C6	H14	135.356
C5	N8	C7	88.471	C6	C5	N8	91.529
C6	C5	H13	135.356	C6	C7	N8	88.471
C7	C1	H9	123.832	C7	C6	H14	133.115
N8	C4	H12	123.832	N8	C5	H13	133.115

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/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	-0.194
2	C	-0.103
3	C	-0.103
4	C	-0.194
5	C	-0.120
6	C	-0.120
7	C	0.115
8	C	0.115
9	H	0.098
10	H	0.095
11	H	0.095
12	H	0.098
13	H	0.110
14	H	0.110

<r²>	222.338
(<r²>)^1/2	14.911

All results from a given calculation for C8H6 (benzocyclobutadiene)

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

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)