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	hartrees
Energy at 0K	-307.895236
Energy at 298.15K	-307.900750
HF Energy	-307.895236
Nuclear repulsion energy	309.404706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3222	3178	17.77
2	A₁	3161	3117	16.25
3	A₁	3142	3099	15.77
4	A₁	1678	1655	1.55
5	A₁	1521	1500	1.19
6	A₁	1489	1468	0.72
7	A₁	1420	1400	11.25
8	A₁	1192	1176	0.00
9	A₁	1085	1070	0.16
10	A₁	1056	1041	1.24
11	A₁	978	964	2.51
12	A₁	801	790	0.03
13	A₁	543	535	0.06
14	A₂	952	938	0.00
15	A₂	890	878	0.00
16	A₂	858	846	0.00
17	A₂	755	744	0.00
18	A₂	570	562	0.00
19	A₂	293	289	0.00
20	B₁	901	888	9.03
21	B₁	741	731	118.95
22	B₁	709	700	3.96
23	B₁	363	358	2.78
24	B₁	228	225	11.05
25	B₂	3187	3143	1.96
26	B₂	3152	3109	37.93
27	B₂	3127	3084	0.18
28	B₂	1621	1598	0.14
29	B₂	1441	1421	4.48
30	B₂	1293	1275	1.52
31	B₂	1232	1215	13.37
32	B₂	1090	1075	1.42
33	B₂	1039	1025	1.47
34	B₂	851	839	0.15
35	B₂	650	641	0.64
36	B₂	408	402	4.13

Atom	y (Å)	z (Å)
C1	1.455	-0.627
C2	0.693	-1.863
C3	-0.693	-1.863
C4	-1.455	-0.627
C5	-0.685	2.064
C6	0.685	2.064
C7	0.726	0.533
C8	-0.726	0.533
H9	2.549	-0.659
H10	1.238	-2.812
H11	-1.238	-2.812
H12	-2.549	-0.659
H13	-1.460	2.829
H14	1.460	2.829

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4527	2.4794	2.9109	3.4384	2.7988	1.3700	2.4706	1.0939	2.1965	3.4689	4.0045	4.5217	3.4561
C2	1.4527		1.3868	2.4794	4.1624	3.9275	2.3967	2.7853	2.2120	1.0943	2.1522	3.4587	5.1634	4.7551
C3	2.4794	1.3868		1.4527	3.9275	4.1624	2.7853	2.3967	3.4587	2.1522	1.0943	2.2120	4.7551	5.1634
C4	2.9109	2.4794	1.4527		2.7988	3.4384	2.4706	1.3700	4.0045	3.4689	2.1965	1.0939	3.4561	4.5217
C5	3.4384	4.1624	3.9275	2.7988		1.3703	2.0822	1.5316	4.2279	5.2421	4.9077	3.2999	1.0892	2.2777
C6	2.7988	3.9275	4.1624	3.4384	1.3703		1.5316	2.0822	3.2999	4.9077	5.2421	4.2279	2.2777	1.0892
C7	1.3700	2.3967	2.7853	2.4706	2.0822	1.5316		1.4522	2.1780	3.3844	3.8795	3.4852	3.1706	2.4109
C8	2.4706	2.7853	2.3967	1.3700	1.5316	2.0822	1.4522		3.4852	3.8795	3.3844	2.1780	2.4109	3.1706
H9	1.0939	2.2120	3.4587	4.0045	4.2279	3.2999	2.1780	3.4852		2.5208	4.3565	5.0978	5.3144	3.6545
H10	2.1965	1.0943	2.1522	3.4689	5.2421	4.9077	3.3844	3.8795	2.5208		2.4765	4.3565	6.2539	5.6462
H11	3.4689	2.1522	1.0943	2.1965	4.9077	5.2421	3.8795	3.3844	4.3565	2.4765		2.5208	5.6462	6.2539
H12	4.0045	3.4587	2.2120	1.0939	3.2999	4.2279	3.4852	2.1780	5.0978	4.3565	2.5208		3.6545	5.3144
H13	4.5217	5.1634	4.7551	3.4561	1.0892	2.2777	3.1706	2.4109	5.3144	6.2539	5.6462	3.6545		2.9202
H14	3.4561	4.7551	5.1634	4.5217	2.2777	1.0892	2.4109	3.1706	3.6545	5.6462	6.2539	5.3144	2.9202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.640	C1	C2	H10	118.500
C1	C7	C6	149.365	C1	C7	N8	122.167
C2	C1	C7	116.193	C2	C1	H9	119.940
C2	C3	C4	121.640	C2	C3	H11	119.860
C3	C2	H10	119.860	C3	C4	N8	116.193
C3	C4	H12	119.940	C4	C3	H11	118.500
C4	N8	C5	149.365	C4	N8	C7	122.167
C5	C6	C7	91.532	C5	C6	H14	135.356
C5	N8	C7	88.468	C6	C5	N8	91.532
C6	C5	H13	135.356	C6	C7	N8	88.468
C7	C1	H9	123.866	C7	C6	H14	133.113
N8	C4	H12	123.866	N8	C5	H13	133.113

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	-0.181
2	C	-0.146
3	C	-0.146
4	C	-0.181
5	C	-0.093
6	C	-0.093
7	C	-0.014
8	C	-0.014
9	H	0.141
10	H	0.132
11	H	0.132
12	H	0.141
13	H	0.160
14	H	0.160

<r²>	224.157
(<r²>)^1/2	14.972

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)