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	hartrees
Energy at 0K	-308.423305
Energy at 298.15K	-308.428906
HF Energy	-308.423305
Nuclear repulsion energy	312.404887

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3125	17.23
2	A₁	3189	3082	23.76
3	A₁	3172	3065	12.94
4	A₁	1700	1642	3.45
5	A₁	1574	1521	1.64
6	A₁	1495	1445	2.48
7	A₁	1444	1395	10.88
8	A₁	1193	1153	0.00
9	A₁	1098	1061	0.02
10	A₁	1067	1031	0.68
11	A₁	976	943	4.60
12	A₁	815	788	0.46
13	A₁	550	531	0.19
14	A₂	953	921	0.00
15	A₂	902	872	0.00
16	A₂	870	841	0.00
17	A₂	780	754	0.00
18	A₂	584	564	0.00
19	A₂	298	288	0.00
20	B₁	902	872	8.68
21	B₁	743	718	114.74
22	B₁	709	685	5.24
23	B₁	364	352	2.60
24	B₁	228	220	13.11
25	B₂	3204	3096	5.09
26	B₂	3180	3073	46.97
27	B₂	3160	3054	0.00
28	B₂	1651	1596	0.21
29	B₂	1466	1416	4.50
30	B₂	1311	1267	3.08
31	B₂	1257	1215	13.51
32	B₂	1096	1059	2.38
33	B₂	1054	1018	0.73
34	B₂	874	845	0.40
35	B₂	658	636	0.74
36	B₂	419	405	4.27

Atom	y (Å)	z (Å)
C1	1.440	-0.619
C2	0.685	-1.847
C3	-0.685	-1.847
C4	-1.440	-0.619
C5	-0.674	2.044
C6	0.674	2.044
C7	0.717	0.527
C8	-0.717	0.527
H9	2.525	-0.648
H10	1.223	-2.790
H11	-1.223	-2.790
H12	-2.525	-0.648
H13	-1.442	2.807
H14	1.442	2.807

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4417	2.4537	2.8795	3.4003	2.7712	1.3547	2.4422	1.0857	2.1814	3.4353	3.9649	4.4770	3.4264
C2	1.4417		1.3690	2.4537	4.1218	3.8914	2.3741	2.7567	2.1966	1.0854	2.1276	3.4262	5.1172	4.7157
C3	2.4537	1.3690		1.4417	3.8914	4.1218	2.7567	2.3741	3.4262	2.1276	1.0854	2.1966	4.7157	5.1172
C4	2.8795	2.4537	1.4417		2.7712	3.4003	2.4422	1.3547	3.9649	3.4353	2.1814	1.0857	3.4264	4.4770
C5	3.4003	4.1218	3.8914	2.7712		1.3482	2.0587	1.5182	4.1814	5.1928	4.8650	3.2674	1.0825	2.2493
C6	2.7712	3.8914	4.1218	3.4003	1.3482		1.5182	2.0587	3.2674	4.8650	5.1928	4.1814	2.2493	1.0825
C7	1.3547	2.3741	2.7567	2.4422	2.0587	1.5182		1.4340	2.1563	3.3547	3.8421	3.4484	3.1404	2.3930
C8	2.4422	2.7567	2.3741	1.3547	1.5182	2.0587	1.4340		3.4484	3.8421	3.3547	2.1563	2.3930	3.1404
H9	1.0857	2.1966	3.4262	3.9649	4.1814	3.2674	2.1563	3.4484		2.5063	4.3166	5.0501	5.2609	3.6213
H10	2.1814	1.0854	2.1276	3.4353	5.1928	4.8650	3.3547	3.8421	2.5063		2.4458	4.3166	6.1990	5.6012
H11	3.4353	2.1276	1.0854	2.1814	4.8650	5.1928	3.8421	3.3547	4.3166	2.4458		2.5063	5.6012	6.1990
H12	3.9649	3.4262	2.1966	1.0857	3.2674	4.1814	3.4484	2.1563	5.0501	4.3166	2.5063		3.6213	5.2609
H13	4.4770	5.1172	4.7157	3.4264	1.0825	2.2493	3.1404	2.3930	5.2609	6.1990	5.6012	3.6213		2.8837
H14	3.4264	4.7157	5.1172	4.4770	2.2493	1.0825	2.3930	3.1404	3.6213	5.6012	6.1990	5.2609	2.8837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.591	C1	C2	H10	118.672
C1	C7	C6	149.378	C1	C7	N8	122.243
C2	C1	C7	116.167	C2	C1	H9	120.054
C2	C3	C4	121.591	C2	C3	H11	119.737
C3	C2	H10	119.737	C3	C4	N8	116.167
C3	C4	H12	120.054	C4	C3	H11	118.672
C4	N8	C5	149.378	C4	N8	C7	122.243
C5	C6	C7	91.621	C5	C6	H14	135.179
C5	N8	C7	88.379	C6	C5	N8	91.621
C6	C5	H13	135.179	C6	C7	N8	88.379
C7	C1	H9	123.780	C7	C6	H14	133.201
N8	C4	H12	123.780	N8	C5	H13	133.201

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/6-311G*

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	-0.241
2	C	-0.200
3	C	-0.200
4	C	-0.241
5	C	-0.209
6	C	-0.209
7	C	0.064
8	C	0.064
9	H	0.194
10	H	0.191
11	H	0.191
12	H	0.194
13	H	0.201
14	H	0.201

<r²>	220.909
(<r²>)^1/2	14.863

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)