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	hartrees
Energy at 0K	-308.283946
Energy at 298.15K	-308.289676
HF Energy	-308.283946
Nuclear repulsion energy	310.873244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3167	16.74
2	A₁	3225	3102	16.95
3	A₁	3206	3084	18.22
4	A₁	1716	1651	1.70
5	A₁	1570	1511	1.49
6	A₁	1511	1454	1.08
7	A₁	1463	1407	13.12
8	A₁	1226	1180	0.00
9	A₁	1108	1066	0.00
10	A₁	1088	1047	0.62
11	A₁	991	954	2.96
12	A₁	819	788	0.13
13	A₁	557	536	0.07
14	A₂	998	960	0.00
15	A₂	936	901	0.00
16	A₂	902	868	0.00
17	A₂	786	756	0.00
18	A₂	592	569	0.00
19	A₂	307	295	0.00
20	B₁	943	907	9.83
21	B₁	773	744	115.45
22	B₁	738	710	6.11
23	B₁	380	366	2.78
24	B₁	236	227	10.32
25	B₂	3258	3134	1.42
26	B₂	3217	3095	39.73
27	B₂	3191	3070	0.39
28	B₂	1668	1605	0.18
29	B₂	1487	1430	4.79
30	B₂	1337	1286	1.08
31	B₂	1275	1227	12.41
32	B₂	1116	1074	1.67
33	B₂	1073	1032	1.32
34	B₂	878	845	0.20
35	B₂	672	646	0.50
36	B₂	419	403	4.19

Atom	y (Å)	z (Å)
C1	1.448	-0.623
C2	0.689	-1.857
C3	-0.689	-1.857
C4	-1.448	-0.623
C5	-0.680	2.057
C6	0.680	2.057
C7	0.722	0.528
C8	-0.722	0.528
H9	2.532	-0.654
H10	1.229	-2.798
H11	-1.229	-2.798
H12	-2.532	-0.654
H13	-1.447	2.819
H14	1.447	2.819

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4477	2.4669	2.8951	3.4223	2.7887	1.3612	2.4564	1.0853	2.1859	3.4488	3.9801	4.4972	3.4423
C2	1.4477		1.3780	2.4669	4.1464	3.9140	2.3851	2.7710	2.2009	1.0857	2.1368	3.4385	5.1400	4.7363
C3	2.4669	1.3780		1.4477	3.9140	4.1464	2.7710	2.3851	3.4385	2.1368	1.0857	2.2009	4.7363	5.1400
C4	2.8951	2.4669	1.4477		2.7887	3.4223	2.4564	1.3612	3.9801	3.4488	2.1859	1.0853	3.4423	4.4972
C5	3.4223	4.1464	3.9140	2.7887		1.3593	2.0744	1.5298	4.2036	5.2175	4.8869	3.2842	1.0807	2.2584
C6	2.7887	3.9140	4.1464	3.4223	1.3593		1.5298	2.0744	3.2842	4.8869	5.2175	4.2036	2.2584	1.0807
C7	1.3612	2.3851	2.7710	2.4564	2.0744	1.5298		1.4441	2.1623	3.3651	3.8566	3.4626	3.1543	2.4024
C8	2.4564	2.7710	2.3851	1.3612	1.5298	2.0744	1.4441		3.4626	3.8566	3.3651	2.1623	2.4024	3.1543
H9	1.0853	2.2009	3.4385	3.9801	4.2036	3.2842	2.1623	3.4626		2.5093	4.3296	5.0648	5.2815	3.6388
H10	2.1859	1.0857	2.1368	3.4488	5.2175	4.8869	3.3651	3.8566	2.5093		2.4580	4.3296	6.2219	5.6215
H11	3.4488	2.1368	1.0857	2.1859	4.8869	5.2175	3.8566	3.3651	4.3296	2.4580		2.5093	5.6215	6.2219
H12	3.9801	3.4385	2.2009	1.0853	3.2842	4.2036	3.4626	2.1623	5.0648	4.3296	2.5093		3.6388	5.2815
H13	4.4972	5.1400	4.7363	3.4423	1.0807	2.2584	3.1543	2.4024	5.2815	6.2219	5.6215	3.6388		2.8932
H14	3.4423	4.7363	5.1400	4.4972	2.2584	1.0807	2.4024	3.1543	3.6388	5.6215	6.2219	5.2815	2.8932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.597	C1	C2	H10	118.578
C1	C7	C6	149.382	C1	C7	N8	122.207
C2	C1	C7	116.196	C2	C1	H9	119.974
C2	C3	C4	121.597	C2	C3	H11	119.825
C3	C2	H10	119.825	C3	C4	N8	116.196
C3	C4	H12	119.974	C4	C3	H11	118.578
C4	N8	C5	149.382	C4	N8	C7	122.207
C5	C6	C7	91.589	C5	C6	H14	135.211
C5	N8	C7	88.411	C6	C5	N8	91.589
C6	C5	H13	135.211	C6	C7	N8	88.411
C7	C1	H9	123.830	C7	C6	H14	133.200
N8	C4	H12	123.830	N8	C5	H13	133.200

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	-0.166
2	C	-0.134
3	C	-0.134
4	C	-0.166
5	C	-0.082
6	C	-0.082
7	C	-0.025
8	C	-0.025
9	H	0.131
10	H	0.120
11	H	0.120
12	H	0.131
13	H	0.156
14	H	0.156

<r²>	222.526
(<r²>)^1/2	14.917

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)