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	hartrees
Energy at 0K	-307.584905
Energy at 298.15K	-307.590571
HF Energy	-306.364929
Nuclear repulsion energy	312.708337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3127	6.27
2	A₁	3255	3083	8.61
3	A₁	3240	3069	9.94
4	A₁	1749	1657	2.63
5	A₁	1595	1511	1.13
6	A₁	1529	1449	1.98
7	A₁	1459	1382	10.90
8	A₁	1207	1143	0.07
9	A₁	1113	1054	0.14
10	A₁	1089	1032	0.21
11	A₁	973	921	2.99
12	A₁	830	786	0.53
13	A₁	548	519	0.17
14	A₂	962	911	0.00
15	A₂	912	864	0.00
16	A₂	877	831	0.00
17	A₂	750	711	0.00
18	A₂	576	546	0.00
19	A₂	297	281	0.00
20	B₁	913	865	7.56
21	B₁	771	730	82.68
22	B₁	739	700	4.10
23	B₁	357	338	1.65
24	B₁	243	230	9.47
25	B₂	3270	3097	0.77
26	B₂	3249	3077	19.35
27	B₂	3226	3056	0.03
28	B₂	1714	1624	0.07
29	B₂	1479	1401	4.45
30	B₂	1325	1255	3.25
31	B₂	1276	1208	12.49
32	B₂	1109	1050	1.41
33	B₂	1059	1004	0.94
34	B₂	890	843	0.56
35	B₂	660	625	1.25
36	B₂	425	403	3.05

Atom	y (Å)	z (Å)
C1	1.442	-0.616
C2	0.683	-1.843
C3	-0.683	-1.843
C4	-1.442	-0.616
C5	-0.674	2.041
C6	0.674	2.041
C7	0.718	0.523
C8	-0.718	0.523
H9	2.525	-0.645
H10	1.219	-2.784
H11	-1.219	-2.784
H12	-2.525	-0.645
H13	-1.442	2.801
H14	1.442	2.801

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4426	2.4538	2.8843	3.3972	2.7659	1.3501	2.4420	1.0830	2.1793	3.4323	3.9670	4.4715	3.4175
C2	1.4426		1.3661	2.4538	4.1144	3.8840	2.3663	2.7497	2.1972	1.0829	2.1220	3.4243	5.1071	4.7057
C3	2.4538	1.3661		1.4426	3.8840	4.1144	2.7497	2.3663	3.4243	2.1220	1.0829	2.1972	4.7057	5.1071
C4	2.8843	2.4538	1.4426		2.7659	3.3972	2.4420	1.3501	3.9670	3.4323	2.1793	1.0830	3.4175	4.4715
C5	3.3972	4.1144	3.8840	2.7659		1.3489	2.0598	1.5185	4.1771	5.1832	4.8557	3.2614	1.0800	2.2484
C6	2.7659	3.8840	4.1144	3.3972	1.3489		1.5185	2.0598	3.2614	4.8557	5.1832	4.1771	2.2484	1.0800
C7	1.3501	2.3663	2.7497	2.4420	2.0598	1.5185		1.4356	2.1514	3.3449	3.8325	3.4464	3.1389	2.3903
C8	2.4420	2.7497	2.3663	1.3501	1.5185	2.0598	1.4356		3.4464	3.8325	3.3449	2.1514	2.3903	3.1389
H9	1.0830	2.1972	3.4243	3.9670	4.1771	3.2614	2.1514	3.4464		2.5064	4.3118	5.0494	5.2541	3.6122
H10	2.1793	1.0829	2.1220	3.4323	5.1832	4.8557	3.3449	3.8325	2.5064		2.4378	4.3118	6.1865	5.5897
H11	3.4323	2.1220	1.0829	2.1793	4.8557	5.1832	3.8325	3.3449	4.3118	2.4378		2.5064	5.5897	6.1865
H12	3.9670	3.4243	2.1972	1.0830	3.2614	4.1771	3.4464	2.1514	5.0494	4.3118	2.5064		3.6122	5.2541
H13	4.4715	5.1071	4.7057	3.4175	1.0800	2.2484	3.1389	2.3903	5.2541	6.1865	5.5897	3.6122		2.8831
H14	3.4175	4.7057	5.1071	4.4715	2.2484	1.0800	2.3903	3.1389	3.6122	5.5897	6.1865	5.2541	2.8831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.749	C1	C2	H10	118.594
C1	C7	C6	149.189	C1	C7	N8	122.447
C2	C1	C7	115.804	C2	C1	H9	120.241
C2	C3	C4	121.749	C2	C3	H11	119.657
C3	C2	H10	119.657	C3	C4	N8	115.804
C3	C4	H12	120.241	C4	C3	H11	118.594
C4	N8	C5	149.189	C4	N8	C7	122.447
C5	C6	C7	91.636	C5	C6	H14	135.257
C5	N8	C7	88.364	C6	C5	N8	91.636
C6	C5	H13	135.257	C6	C7	N8	88.364
C7	C1	H9	123.954	C7	C6	H14	133.108
N8	C4	H12	123.954	N8	C5	H13	133.108

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)