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	hartrees
Energy at 0K	-48.711064
Energy at 298.15K	-48.716681
HF Energy	-48.711064
Nuclear repulsion energy	151.951328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3218	3120	19.25
2	A₁	3177	3080	26.92
3	A₁	3161	3064	15.57
4	A₁	1671	1619	2.10
5	A₁	1542	1494	4.30
6	A₁	1470	1425	4.07
7	A₁	1424	1380	9.17
8	A₁	1172	1136	0.00
9	A₁	1085	1052	0.13
10	A₁	1057	1025	0.57
11	A₁	958	928	4.90
12	A₁	800	776	0.31
13	A₁	538	521	0.20
14	A₂	956	927	0.00
15	A₂	922	894	0.00
16	A₂	874	847	0.00
17	A₂	824	799	0.00
18	A₂	575	558	0.00
19	A₂	301	291	0.00
20	B₁	911	883	15.39
21	B₁	760	737	135.90
22	B₁	729	706	0.22
23	B₁	378	366	4.04
24	B₁	247	240	10.87
25	B₂	3189	3092	5.39
26	B₂	3169	3072	53.84
27	B₂	3149	3052	0.01
28	B₂	1622	1573	0.44
29	B₂	1442	1398	3.53
30	B₂	1292	1252	3.59
31	B₂	1242	1204	11.63
32	B₂	1076	1043	2.32
33	B₂	1032	1000	0.79
34	B₂	861	834	0.48
35	B₂	644	624	0.77
36	B₂	410	398	4.22

Atom	y (Å)	z (Å)
C1	1.453	-0.624
C2	0.691	-1.864
C3	-0.691	-1.864
C4	-1.453	-0.624
C5	-0.681	2.062
C6	0.681	2.062
C7	0.723	0.531
C8	-0.723	0.531
H9	2.543	-0.653
H10	1.233	-2.809
H11	-1.233	-2.809
H12	-2.543	-0.653
H13	-1.452	2.829
H14	1.452	2.829

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4551	2.4768	2.9066	3.4308	2.7951	1.3666	2.4643	1.0901	2.1962	3.4625	3.9964	4.5123	3.4527
C2	1.4551		1.3822	2.4768	4.1586	3.9257	2.3951	2.7814	2.2123	1.0898	2.1437	3.4531	5.1584	4.7535
C3	2.4768	1.3822		1.4551	3.9257	4.1586	2.7814	2.3951	3.4531	2.1437	1.0898	2.2123	4.7535	5.1584
C4	2.9066	2.4768	1.4551		2.7951	3.4308	2.4643	1.3666	3.9964	3.4625	2.1962	1.0901	3.4527	4.5123
C5	3.4308	4.1586	3.9257	2.7951		1.3619	2.0774	1.5314	4.2152	5.2338	4.9025	3.2926	1.0871	2.2663
C6	2.7951	3.9257	4.1586	3.4308	1.3619		1.5314	2.0774	3.2926	4.9025	5.2338	4.2152	2.2663	1.0871
C7	1.3666	2.3951	2.7814	2.4643	2.0774	1.5314		1.4467	2.1713	3.3791	3.8711	3.4746	3.1637	2.4101
C8	2.4643	2.7814	2.3951	1.3666	1.5314	2.0774	1.4467		3.4746	3.8711	3.3791	2.1713	2.4101	3.1637
H9	1.0901	2.2123	3.4531	3.9964	4.2152	3.2926	2.1713	3.4746		2.5228	4.3478	5.0860	5.2993	3.6490
H10	2.1962	1.0898	2.1437	3.4625	5.2338	4.9025	3.3791	3.8711	2.5228		2.4654	4.3478	6.2444	5.6421
H11	3.4625	2.1437	1.0898	2.1962	4.9025	5.2338	3.8711	3.3791	4.3478	2.4654		2.5228	5.6421	6.2444
H12	3.9964	3.4531	2.2123	1.0901	3.2926	4.2152	3.4746	2.1713	5.0860	4.3478	2.5228		3.6490	5.2993
H13	4.5123	5.1584	4.7535	3.4527	1.0871	2.2663	3.1637	2.4101	5.2993	6.2444	5.6421	3.6490		2.9036
H14	3.4527	4.7535	5.1584	4.5123	2.2663	1.0871	2.4101	3.1637	3.6490	5.6421	6.2444	5.2993	2.9036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.588	C1	C2	H10	118.612
C1	C7	C6	149.306	C1	C7	N8	122.282
C2	C1	C7	116.130	C2	C1	H9	120.050
C2	C3	C4	121.588	C2	C3	H11	119.800
C3	C2	H10	119.800	C3	C4	N8	116.130
C3	C4	H12	120.050	C4	C3	H11	118.612
C4	N8	C5	149.306	C4	N8	C7	122.282
C5	C6	C7	91.588	C5	C6	H14	135.161
C5	N8	C7	88.412	C6	C5	N8	91.588
C6	C5	H13	135.161	C6	C7	N8	88.412
C7	C1	H9	123.820	C7	C6	H14	133.251
N8	C4	H12	123.820	N8	C5	H13	133.251

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-121G*

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	-0.488
2	C	-0.186
3	C	-0.186
4	C	-0.488
5	C	-0.237
6	C	-0.237
7	C	0.239
8	C	0.239
9	H	0.223
10	H	0.192
11	H	0.192
12	H	0.223
13	H	0.257
14	H	0.257

<r²>	176.072
(<r²>)^1/2	13.269

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)