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	hartrees
Energy at 0K	-306.516692
Energy at 298.15K	-306.522146
HF Energy	-306.516692
Nuclear repulsion energy	308.332361

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3185	14.23
2	A₁	3137	3120	12.53
3	A₁	3120	3103	13.24
4	A₁	1625	1616	2.04
5	A₁	1481	1473	1.55
6	A₁	1426	1419	0.63
7	A₁	1396	1388	11.71
8	A₁	1202	1196	0.01
9	A₁	1057	1051	0.30
10	A₁	1034	1028	0.00
11	A₁	932	927	1.97
12	A₁	771	767	0.12
13	A₁	536	533	0.06
14	A₂	953	948	0.00
15	A₂	893	888	0.00
16	A₂	859	854	0.00
17	A₂	763	759	0.00
18	A₂	577	574	0.00
19	A₂	295	294	0.00
20	B₁	898	893	8.55
21	B₁	731	727	111.64
22	B₁	701	698	4.31
23	B₁	363	361	2.87
24	B₁	217	216	12.33
25	B₂	3170	3152	1.31
26	B₂	3130	3113	28.81
27	B₂	3106	3089	0.31
28	B₂	1576	1567	0.00
29	B₂	1438	1430	5.79
30	B₂	1303	1295	0.12
31	B₂	1225	1219	12.80
32	B₂	1067	1061	1.96
33	B₂	1033	1027	1.60
34	B₂	836	831	0.01
35	B₂	655	652	0.40
36	B₂	386	384	4.12

Atom	y (Å)	z (Å)
C1	1.456	-0.629
C2	0.693	-1.870
C3	-0.693	-1.870
C4	-1.456	-0.629
C5	-0.686	2.076
C6	0.686	2.076
C7	0.730	0.529
C8	-0.730	0.529
H9	2.548	-0.661
H10	1.236	-2.817
H11	-1.236	-2.817
H12	-2.548	-0.661
H13	-1.458	2.838
H14	1.458	2.838

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4573	2.4816	2.9128	3.4511	2.8132	1.3673	2.4747	1.0916	2.1992	3.4699	4.0041	4.5299	3.4676
C2	1.4573		1.3851	2.4816	4.1805	3.9467	2.4000	2.7898	2.2145	1.0922	2.1490	3.4585	5.1767	4.7705
C3	2.4816	1.3851		1.4573	3.9467	4.1805	2.7898	2.4000	3.4585	2.1490	1.0922	2.2145	4.7705	5.1767
C4	2.9128	2.4816	1.4573		2.8132	3.4511	2.4747	1.3673	4.0041	3.4699	2.1992	1.0916	3.4676	4.5299
C5	3.4511	4.1805	3.9467	2.8132		1.3718	2.0974	1.5476	4.2365	5.2578	4.9247	3.3103	1.0850	2.2756
C6	2.8132	3.9467	4.1805	3.4511	1.3718		1.5476	2.0974	3.3103	4.9247	5.2578	4.2365	2.2756	1.0850
C7	1.3673	2.4000	2.7898	2.4747	2.0974	1.5476		1.4607	2.1723	3.3849	3.8819	3.4873	3.1814	2.4210
C8	2.4747	2.7898	2.4000	1.3673	1.5476	2.0974	1.4607		3.4873	3.8819	3.3849	2.1723	2.4210	3.1814
H9	1.0916	2.2145	3.4585	4.0041	4.2365	3.3103	2.1723	3.4873		2.5238	4.3554	5.0951	5.3190	3.6648
H10	2.1992	1.0922	2.1490	3.4699	5.2578	4.9247	3.3849	3.8819	2.5238		2.4730	4.3554	6.2650	5.6601
H11	3.4699	2.1490	1.0922	2.1992	4.9247	5.2578	3.8819	3.3849	4.3554	2.4730		2.5238	5.6601	6.2650
H12	4.0041	3.4585	2.2145	1.0916	3.3103	4.2365	3.4873	2.1723	5.0951	4.3554	2.5238		3.6648	5.3190
H13	4.5299	5.1767	4.7705	3.4676	1.0850	2.2756	3.1814	2.4210	5.3190	6.2650	5.6601	3.6648		2.9166
H14	3.4676	4.7705	5.1767	4.5299	2.2756	1.0850	2.4210	3.1814	3.6648	5.6601	6.2650	5.3190	2.9166

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.611	C1	C2	H10	118.520
C1	C7	C6	149.570	C1	C7	N8	122.075
C2	C1	C7	116.314	C2	C1	H9	119.952
C2	C3	C4	121.611	C2	C3	H11	119.869
C3	C2	H10	119.869	C3	C4	N8	116.314
C3	C4	H12	119.952	C4	C3	H11	118.520
C4	N8	C5	149.570	C4	N8	C7	122.075
C5	C6	C7	91.645	C5	C6	H14	135.387
C5	N8	C7	88.355	C6	C5	N8	91.645
C6	C5	H13	135.387	C6	C7	N8	88.355
C7	C1	H9	123.734	C7	C6	H14	132.968
N8	C4	H12	123.734	N8	C5	H13	132.968

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: BLYP/3-21G

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	-0.268
2	C	-0.156
3	C	-0.156
4	C	-0.268
5	C	-0.132
6	C	-0.132
7	C	0.074
8	C	0.074
9	H	0.160
10	H	0.163
11	H	0.163
12	H	0.160
13	H	0.160
14	H	0.160

<r²>	226.063
(<r²>)^1/2	15.035

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)