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	hartrees
Energy at 0K	-308.148103
Energy at 298.15K	-308.153496
HF Energy	-308.148103
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3193	3130	24.24
2	A₁	3149	3088	28.39
3	A₁	3132	3071	13.58
4	A₁	1672	1639	2.35
5	A₁	1533	1503	1.69
6	A₁	1483	1454	1.11
7	A₁	1421	1393	7.84
8	A₁	1176	1153	0.00
9	A₁	1080	1059	0.01
10	A₁	1051	1031	0.55
11	A₁	972	953	2.81
12	A₁	802	786	0.15
13	A₁	541	530	0.16
14	A₂	918	900	0.00
15	A₂	863	846	0.00
16	A₂	828	812	0.00
17	A₂	757	742	0.00
18	A₂	564	553	0.00
19	A₂	290	284	0.00
20	B₁	869	852	6.77
21	B₁	719	705	88.04
22	B₁	692	678	4.10
23	B₁	350	343	1.36
24	B₁	220	216	8.92
25	B₂	3163	3101	6.36
26	B₂	3140	3079	54.30
27	B₂	3121	3060	0.02
28	B₂	1618	1586	0.13
29	B₂	1441	1413	3.00
30	B₂	1287	1262	1.53
31	B₂	1230	1206	12.61
32	B₂	1080	1059	1.49
33	B₂	1026	1006	1.66
34	B₂	859	842	0.15
35	B₂	648	635	0.72
36	B₂	408	400	3.71

Atom	y (Å)	z (Å)
C1	1.451	-0.628
C2	0.693	-1.853
C3	-0.693	-1.853
C4	-1.451	-0.628
C5	-0.681	2.057
C6	0.681	2.057
C7	0.716	0.527
C8	-0.716	0.527
H9	2.542	-0.650
H10	1.230	-2.803
H11	-1.230	-2.803
H12	-2.542	-0.650
H13	-1.441	2.837
H14	1.441	2.837

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4412	2.4694	2.9021	3.4288	2.7931	1.3685	2.4557	1.0909	2.1862	3.4525	3.9928	4.5131	3.4646
C2	1.4412		1.3856	2.4694	4.1450	3.9106	2.3803	2.7660	2.2058	1.0910	2.1446	3.4509	5.1528	4.7495
C3	2.4694	1.3856		1.4412	3.9106	4.1450	2.7660	2.3803	3.4509	2.1446	1.0910	2.2058	4.7495	5.1528
C4	2.9021	2.4694	1.4412		2.7931	3.4288	2.4557	1.3685	3.9928	3.4525	2.1862	1.0909	3.4646	4.5131
C5	3.4288	4.1450	3.9106	2.7931		1.3628	2.0726	1.5308	4.2095	5.2224	4.8909	3.2851	1.0886	2.2611
C6	2.7931	3.9106	4.1450	3.4288	1.3628		1.5308	2.0726	3.2851	4.8909	5.2224	4.2095	2.2611	1.0886
C7	1.3685	2.3803	2.7660	2.4557	2.0726	1.5308		1.4326	2.1721	3.3690	3.8568	3.4642	3.1608	2.4211
C8	2.4557	2.7660	2.3803	1.3685	1.5308	2.0726	1.4326		3.4642	3.8568	3.3690	2.1721	2.4211	3.1608
H9	1.0909	2.2058	3.4509	3.9928	4.2095	3.2851	2.1721	3.4642		2.5204	4.3428	5.0834	5.2937	3.6568
H10	2.1862	1.0910	2.1446	3.4525	5.2224	4.8909	3.3690	3.8568	2.5204		2.4605	4.3428	6.2403	5.6436
H11	3.4525	2.1446	1.0910	2.1862	4.8909	5.2224	3.8568	3.3690	4.3428	2.4605		2.5204	5.6436	6.2403
H12	3.9928	3.4509	2.2058	1.0909	3.2851	4.2095	3.4642	2.1721	5.0834	4.3428	2.5204		3.6568	5.2937
H13	4.5131	5.1528	4.7495	3.4646	1.0886	2.2611	3.1608	2.4211	5.2937	6.2403	5.6436	3.6568		2.8821
H14	3.4646	4.7495	5.1528	4.5131	2.2611	1.0886	2.4211	3.1608	3.6568	5.6436	6.2403	5.2937	2.8821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.716	C1	C2	H10	118.796
C1	C7	C6	148.861	C1	C7	N8	122.441
C2	C1	C7	115.843	C2	C1	H9	120.489
C2	C3	C4	121.716	C2	C3	H11	119.488
C3	C2	H10	119.488	C3	C4	N8	115.843
C3	C4	H12	120.489	C4	C3	H11	118.796
C4	N8	C5	148.861	C4	N8	C7	122.441
C5	C6	C7	91.302	C5	C6	H14	134.339
C5	N8	C7	88.698	C6	C5	N8	91.302
C6	C5	H13	134.339	C6	C7	N8	88.698
C7	C1	H9	123.668	C7	C6	H14	134.359
N8	C4	H12	123.668	N8	C5	H13	134.359

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B97D3/6-31G*

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	-0.250
2	C	-0.139
3	C	-0.139
4	C	-0.250
5	C	-0.166
6	C	-0.166
7	C	0.142
8	C	0.142
9	H	0.135
10	H	0.131
11	H	0.131
12	H	0.135
13	H	0.147
14	H	0.147

<r²>	222.522
(<r²>)^1/2	14.917

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)