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	hartrees
Energy at 0K	-308.360334
Energy at 298.15K	-308.365941
HF Energy	-308.360334
Nuclear repulsion energy	311.992719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3131	15.49
2	A₁	3211	3084	19.02
3	A₁	3195	3069	13.68
4	A₁	1715	1647	2.76
5	A₁	1590	1527	1.18
6	A₁	1510	1450	1.91
7	A₁	1456	1398	9.63
8	A₁	1198	1151	0.01
9	A₁	1109	1065	0.11
10	A₁	1078	1035	0.39
11	A₁	984	945	3.45
12	A₁	820	788	0.35
13	A₁	550	528	0.16
14	A₂	958	920	0.00
15	A₂	906	870	0.00
16	A₂	874	839	0.00
17	A₂	785	754	0.00
18	A₂	582	559	0.00
19	A₂	300	288	0.00
20	B₁	907	871	7.58
21	B₁	752	722	88.57
22	B₁	724	695	2.16
23	B₁	367	353	1.56
24	B₁	238	229	8.17
25	B₂	3230	3102	2.93
26	B₂	3204	3077	39.48
27	B₂	3183	3057	0.06
28	B₂	1665	1599	0.24
29	B₂	1473	1415	3.37
30	B₂	1318	1266	2.43
31	B₂	1263	1213	11.73
32	B₂	1101	1057	1.64
33	B₂	1052	1010	1.39
34	B₂	873	839	0.30
35	B₂	656	630	0.67
36	B₂	422	405	3.77

Atom	y (Å)	z (Å)
C1	1.443	-0.620
C2	0.686	-1.849
C3	-0.686	-1.849
C4	-1.443	-0.620
C5	-0.675	2.046
C6	0.675	2.046
C7	0.718	0.528
C8	-0.718	0.528
H9	2.529	-0.649
H10	1.226	-2.792
H11	-1.226	-2.792
H12	-2.529	-0.649
H13	-1.445	2.810
H14	1.445	2.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4436	2.4586	2.8857	3.4049	2.7742	1.3577	2.4466	1.0870	2.1833	3.4416	3.9724	4.4833	3.4295
C2	1.4436		1.3726	2.4586	4.1265	3.8955	2.3776	2.7611	2.1996	1.0867	2.1325	3.4325	5.1233	4.7204
C3	2.4586	1.3726		1.4436	3.8955	4.1265	2.7611	2.3776	3.4325	2.1325	1.0867	2.1996	4.7204	5.1233
C4	2.8857	2.4586	1.4436		2.7742	3.4049	2.4466	1.3577	3.9724	3.4416	2.1833	1.0870	3.4295	4.4833
C5	3.4049	4.1265	3.8955	2.7742		1.3505	2.0604	1.5186	4.1874	5.1988	4.8697	3.2713	1.0841	2.2534
C6	2.7742	3.8955	4.1265	3.4049	1.3505		1.5186	2.0604	3.2713	4.8697	5.1988	4.1874	2.2534	1.0841
C7	1.3577	2.3776	2.7611	2.4466	2.0604	1.5186		1.4356	2.1605	3.3591	3.8477	3.4540	3.1437	2.3946
C8	2.4466	2.7611	2.3776	1.3577	1.5186	2.0604	1.4356		3.4540	3.8477	3.3591	2.1605	2.3946	3.1437
H9	1.0870	2.1996	3.4325	3.9724	4.1874	3.2713	2.1605	3.4540		2.5084	4.3245	5.0590	5.2685	3.6248
H10	2.1833	1.0867	2.1325	3.4416	5.1988	4.8697	3.3591	3.8477	2.5084		2.4529	4.3245	6.2063	5.6063
H11	3.4416	2.1325	1.0867	2.1833	4.8697	5.1988	3.8477	3.3591	4.3245	2.4529		2.5084	5.6063	6.2063
H12	3.9724	3.4325	2.1996	1.0870	3.2713	4.1874	3.4540	2.1605	5.0590	4.3245	2.5084		3.6248	5.2685
H13	4.4833	5.1233	4.7204	3.4295	1.0841	2.2534	3.1437	2.3946	5.2685	6.2063	5.6063	3.6248		2.8896
H14	3.4295	4.7204	5.1233	4.4833	2.2534	1.0841	2.3946	3.1437	3.6248	5.6063	6.2063	5.2685	2.8896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.605	C1	C2	H10	118.591
C1	C7	C6	149.328	C1	C7	N8	122.277
C2	C1	C7	116.118	C2	C1	H9	120.069
C2	C3	C4	121.605	C2	C3	H11	119.804
C3	C2	H10	119.804	C3	C4	N8	116.118
C3	C4	H12	120.069	C4	C3	H11	118.591
C4	N8	C5	149.328	C4	N8	C7	122.277
C5	C6	C7	91.605	C5	C6	H14	135.222
C5	N8	C7	88.395	C6	C5	N8	91.605
C6	C5	H13	135.222	C6	C7	N8	88.395
C7	C1	H9	123.814	C7	C6	H14	133.173
N8	C4	H12	123.814	N8	C5	H13	133.173

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/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	-0.249
2	C	-0.133
3	C	-0.133
4	C	-0.249
5	C	-0.165
6	C	-0.165
7	C	0.147
8	C	0.147
9	H	0.130
10	H	0.126
11	H	0.126
12	H	0.130
13	H	0.145
14	H	0.145

<r²>	220.874
(<r²>)^1/2	14.862

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)