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	hartrees
Energy at 0K	-307.422651
Energy at 298.15K	-307.428010
HF Energy	-306.345165
Nuclear repulsion energy	312.237187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3329	3121	12.35
2	A₁	3278	3074	15.74
3	A₁	3263	3059	14.29
4	A₁	1764	1654	1.33
5	A₁	1614	1514	2.00
6	A₁	1547	1450	2.38
7	A₁	1481	1388	8.63
8	A₁	1221	1145	0.04
9	A₁	1128	1057	0.18
10	A₁	1103	1034	0.07
11	A₁	986	924	2.47
12	A₁	838	786	0.37
13	A₁	554	519	0.14
14	A₂	919	862	0.00
15	A₂	881	826	0.00
16	A₂	829	778	0.00
17	A₂	536	503	0.00
18	A₂	473	444	0.00
19	A₂	286	269	0.00
20	B₁	874	819	6.64
21	B₁	751	704	75.71
22	B₁	704	660	23.52
23	B₁	334	313	0.27
24	B₁	223	209	9.32
25	B₂	3300	3094	2.73
26	B₂	3272	3067	32.86
27	B₂	3249	3047	0.10
28	B₂	1733	1625	0.13
29	B₂	1504	1410	3.64
30	B₂	1346	1262	3.27
31	B₂	1295	1215	11.55
32	B₂	1122	1052	1.31
33	B₂	1073	1006	1.16
34	B₂	892	836	0.46
35	B₂	667	625	1.30
36	B₂	429	402	2.98

Atom	y (Å)	z (Å)
C1	1.445	-0.618
C2	0.685	-1.847
C3	-0.685	-1.847
C4	-1.445	-0.618
C5	-0.676	2.044
C6	0.676	2.044
C7	0.719	0.525
C8	-0.719	0.525
H9	2.527	-0.646
H10	1.220	-2.787
H11	-1.220	-2.787
H12	-2.527	-0.646
H13	-1.441	2.806
H14	1.441	2.806

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4447	2.4591	2.8902	3.4043	2.7714	1.3549	2.4474	1.0820	2.1808	3.4359	3.9719	4.4780	3.4239
C2	1.4447		1.3702	2.4591	4.1225	3.8913	2.3726	2.7566	2.1986	1.0817	2.1242	3.4290	5.1153	4.7136
C3	2.4591	1.3702		1.4447	3.8913	4.1225	2.7566	2.3726	3.4290	2.1242	1.0817	2.1986	4.7136	5.1153
C4	2.8902	2.4591	1.4447		2.7714	3.4043	2.4474	1.3549	3.9719	3.4359	2.1808	1.0820	3.4239	4.4780
C5	3.4043	4.1225	3.8913	2.7714		1.3523	2.0622	1.5195	4.1829	5.1903	4.8622	3.2654	1.0791	2.2498
C6	2.7714	3.8913	4.1225	3.4043	1.3523		1.5195	2.0622	3.2654	4.8622	5.1903	4.1829	2.2498	1.0791
C7	1.3549	2.3726	2.7566	2.4474	2.0622	1.5195		1.4373	2.1544	3.3505	3.8381	3.4503	3.1405	2.3919
C8	2.4474	2.7566	2.3726	1.3549	1.5195	2.0622	1.4373		3.4503	3.8381	3.3505	2.1544	2.3919	3.1405
H9	1.0820	2.1986	3.4290	3.9719	4.1829	3.2654	2.1544	3.4503		2.5089	4.3151	5.0535	5.2589	3.6184
H10	2.1808	1.0817	2.1242	3.4359	5.1903	4.8622	3.3505	3.8381	2.5089		2.4390	4.3151	6.1936	5.5974
H11	3.4359	2.1242	1.0817	2.1808	4.8622	5.1903	3.8381	3.3505	4.3151	2.4390		2.5089	5.5974	6.1936
H12	3.9719	3.4290	2.1986	1.0820	3.2654	4.1829	3.4503	2.1544	5.0535	4.3151	2.5089		3.6184	5.2589
H13	4.4780	5.1153	4.7136	3.4239	1.0791	2.2498	3.1405	2.3919	5.2589	6.1936	5.5974	3.6184		2.8818
H14	3.4239	4.7136	5.1153	4.4780	2.2498	1.0791	2.3919	3.1405	3.6184	5.5974	6.1936	5.2589	2.8818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.738	C1	C2	H10	118.656
C1	C7	C6	149.180	C1	C7	N8	122.422
C2	C1	C7	115.840	C2	C1	H9	120.269
C2	C3	C4	121.738	C2	C3	H11	119.606
C3	C2	H10	119.606	C3	C4	N8	115.840
C3	C4	H12	120.269	C4	C3	H11	118.656
C4	N8	C5	149.180	C4	N8	C7	122.422
C5	C6	C7	91.603	C5	C6	H14	135.132
C5	N8	C7	88.397	C6	C5	N8	91.603
C6	C5	H13	135.132	C6	C7	N8	88.397
C7	C1	H9	123.891	C7	C6	H14	133.266
N8	C4	H12	123.891	N8	C5	H13	133.266

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CCD/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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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: CCD/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)