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	hartrees
Energy at 0K	-48.607099
Energy at 298.15K	-48.612758
HF Energy	-48.607099
Nuclear repulsion energy	150.164874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3264	3161	14.67
2	A₁	3212	3111	19.28
3	A₁	3187	3086	28.71
4	A₁	1696	1642	0.46
5	A₁	1537	1489	4.75
6	A₁	1503	1455	3.62
7	A₁	1433	1388	16.72
8	A₁	1192	1154	0.00
9	A₁	1104	1069	0.01
10	A₁	1062	1029	1.74
11	A₁	977	946	4.73
12	A₁	803	778	0.10
13	A₁	538	521	0.01
14	A₂	1016	984	0.00
15	A₂	954	924	0.00
16	A₂	914	886	0.00
17	A₂	777	753	0.00
18	A₂	578	560	0.00
19	A₂	300	291	0.00
20	B₁	979	948	21.19
21	B₁	796	770	217.20
22	B₁	759	735	3.67
23	B₁	374	363	6.04
24	B₁	241	234	16.59
25	B₂	3223	3121	0.54
26	B₂	3203	3102	38.07
27	B₂	3160	3060	1.99
28	B₂	1646	1594	0.44
29	B₂	1448	1402	6.04
30	B₂	1302	1261	3.81
31	B₂	1241	1202	12.66
32	B₂	1094	1060	2.31
33	B₂	1033	1000	0.14
34	B₂	861	834	1.37
35	B₂	646	626	0.80
36	B₂	405	393	4.48

Atom	y (Å)	z (Å)
C1	1.477	-0.635
C2	0.703	-1.887
C3	-0.703	-1.887
C4	-1.477	-0.635
C5	-0.695	2.090
C6	0.695	2.090
C7	0.735	0.540
C8	-0.735	0.540
H9	2.568	-0.667
H10	1.247	-2.836
H11	-1.247	-2.836
H12	-2.568	-0.667
H13	-1.469	2.854
H14	1.469	2.854

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4710	2.5133	2.9531	3.4849	2.8358	1.3899	2.5045	1.0920	2.2124	3.5013	4.0447	4.5667	3.4899
C2	1.4710		1.4062	2.5133	4.2157	3.9772	2.4270	2.8209	2.2282	1.0939	2.1688	3.4910	5.2150	4.8026
C3	2.5133	1.4062		1.4710	3.9772	4.2157	2.8209	2.4270	3.4910	2.1688	1.0939	2.2282	4.8026	5.2150
C4	2.9531	2.5133	1.4710		2.8358	3.4849	2.5045	1.3899	4.0447	3.5013	2.2124	1.0920	3.4899	4.5667
C5	3.4849	4.2157	3.9772	2.8358		1.3895	2.1089	1.5509	4.2722	5.2951	4.9572	3.3339	1.0877	2.2946
C6	2.8358	3.9772	4.2157	3.4849	1.3895		1.5509	2.1089	3.3339	4.9572	5.2951	4.2722	2.2946	1.0877
C7	1.3899	2.4270	2.8209	2.5045	2.1089	1.5509		1.4698	2.1951	3.4146	3.9147	3.5168	3.1958	2.4280
C8	2.5045	2.8209	2.4270	1.3899	1.5509	2.1089	1.4698		3.5168	3.9147	3.4146	2.1951	2.4280	3.1958
H9	1.0920	2.2282	3.4910	4.0447	4.2722	3.3339	2.1951	3.5168		2.5392	4.3882	5.1361	5.3573	3.6894
H10	2.2124	1.0939	2.1688	3.5013	5.2951	4.9572	3.4146	3.9147	2.5392		2.4939	4.3882	6.3052	5.6946
H11	3.5013	2.1688	1.0939	2.2124	4.9572	5.2951	3.9147	3.4146	4.3882	2.4939		2.5392	5.6946	6.3052
H12	4.0447	3.4910	2.2282	1.0920	3.3339	4.2722	3.5168	2.1951	5.1361	4.3882	2.5392		3.6894	5.3573
H13	4.5667	5.2150	4.8026	3.4899	1.0877	2.2946	3.1958	2.4280	5.3573	6.3052	5.6946	3.6894		2.9378
H14	3.4899	4.8026	5.2150	4.5667	2.2946	1.0877	2.4280	3.1958	3.6894	5.6946	6.3052	5.3573	2.9378

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.720	C1	C2	H10	118.467
C1	C7	C6	149.238	C1	C7	N8	122.247
C2	C1	C7	116.033	C2	C1	H9	120.041
C2	C3	C4	121.720	C2	C3	H11	119.813
C3	C2	H10	119.813	C3	C4	N8	116.033
C3	C4	H12	120.041	C4	C3	H11	118.467
C4	N8	C5	149.238	C4	N8	C7	122.247
C5	C6	C7	91.485	C5	C6	H14	135.378
C5	N8	C7	88.515	C6	C5	N8	91.485
C6	C5	H13	135.378	C6	C7	N8	88.515
C7	C1	H9	123.926	C7	C6	H14	133.137
N8	C4	H12	123.926	N8	C5	H13	133.137

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-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	-0.098
2	C	-0.310
3	C	-0.310
4	C	-0.098
5	C	-0.220
6	C	-0.220
7	C	-0.278
8	C	-0.278
9	H	0.311
10	H	0.265
11	H	0.265
12	H	0.311
13	H	0.329
14	H	0.329

<r²>	179.527
(<r²>)^1/2	13.399

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)