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	hartrees
Energy at 0K	-47.147807
Energy at 298.15K	-47.153958
HF Energy	-47.147807
Nuclear repulsion energy	151.786466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3471	3128	16.03
2	A₁	3415	3078	30.42
3	A₁	3392	3058	32.33
4	A₁	1843	1662	0.13
5	A₁	1689	1522	7.51
6	A₁	1613	1454	10.91
7	A₁	1554	1401	16.77
8	A₁	1291	1164	0.07
9	A₁	1188	1071	0.14
10	A₁	1162	1047	0.55
11	A₁	1024	923	5.17
12	A₁	869	783	0.03
13	A₁	581	524	0.01
14	A₂	1135	1023	0.00
15	A₂	1054	950	0.00
16	A₂	1022	922	0.00
17	A₂	809	729	0.00
18	A₂	630	568	0.00
19	A₂	328	296	0.00
20	B₁	1086	979	15.86
21	B₁	882	795	202.70
22	B₁	841	758	3.47
23	B₁	403	363	7.63
24	B₁	262	237	21.95
25	B₂	3432	3094	0.54
26	B₂	3405	3069	54.37
27	B₂	3367	3035	2.55
28	B₂	1814	1635	2.43
29	B₂	1577	1422	8.09
30	B₂	1422	1282	3.34
31	B₂	1367	1232	9.09
32	B₂	1176	1060	2.50
33	B₂	1136	1024	0.09
34	B₂	952	858	1.51
35	B₂	705	635	0.44
36	B₂	445	401	5.94

Atom	y (Å)	z (Å)
C1	1.462	-0.627
C2	0.693	-1.873
C3	-0.693	-1.873
C4	-1.462	-0.627
C5	-0.683	2.074
C6	0.683	2.074
C7	0.726	0.530
C8	-0.726	0.530
H9	2.537	-0.654
H10	1.225	-2.808
H11	-1.225	-2.808
H12	-2.537	-0.654
H13	-1.441	2.832
H14	1.441	2.832

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4644	2.4902	2.9248	3.4494	2.8113	1.3711	2.4753	1.0746	2.1943	3.4616	3.9992	4.5159	3.4590
C2	1.4644		1.3869	2.4902	4.1805	3.9474	2.4031	2.7909	2.2100	1.0758	2.1345	3.4526	5.1666	4.7642
C3	2.4902	1.3869		1.4644	3.9474	4.1805	2.7909	2.4031	3.4526	2.1345	1.0758	2.2100	4.7642	5.1666
C4	2.9248	2.4902	1.4644		2.8113	3.4494	2.4753	1.3711	3.9992	3.4616	2.1943	1.0746	3.4590	4.5159
C5	3.4494	4.1805	3.9474	2.8113		1.3659	2.0906	1.5451	4.2201	5.2422	4.9126	3.2984	1.0718	2.2550
C6	2.8113	3.9474	4.1805	3.4494	1.3659		1.5451	2.0906	3.2984	4.9126	5.2422	4.2201	2.2550	1.0718
C7	1.3711	2.4031	2.7909	2.4753	2.0906	1.5451		1.4521	2.1632	3.3752	3.8666	3.4709	3.1617	2.4107
C8	2.4753	2.7909	2.4031	1.3711	1.5451	2.0906	1.4521		3.4709	3.8666	3.3752	2.1632	2.4107	3.1617
H9	1.0746	2.2100	3.4526	3.9992	4.2201	3.2984	2.1632	3.4709		2.5222	4.3352	5.0734	5.2890	3.6542
H10	2.1943	1.0758	2.1345	3.4616	5.2422	4.9126	3.3752	3.8666	2.5222		2.4505	4.3352	6.2387	5.6445
H11	3.4616	2.1345	1.0758	2.1943	4.9126	5.2422	3.8666	3.3752	4.3352	2.4505		2.5222	5.6445	6.2387
H12	3.9992	3.4526	2.2100	1.0746	3.2984	4.2201	3.4709	2.1632	5.0734	4.3352	2.5222		3.6542	5.2890
H13	4.5159	5.1666	4.7642	3.4590	1.0718	2.2550	3.1617	2.4107	5.2890	6.2387	5.6445	3.6542		2.8817
H14	3.4590	4.7642	5.1666	4.5159	2.2550	1.0718	2.4107	3.1617	3.6542	5.6445	6.2387	5.2890	2.8817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.675	C1	C2	H10	118.701
C1	C7	C6	149.116	C1	C7	N8	122.483
C2	C1	C7	115.843	C2	C1	H9	120.231
C2	C3	C4	121.675	C2	C3	H11	119.625
C3	C2	H10	119.625	C3	C4	N8	115.843
C3	C4	H12	120.231	C4	C3	H11	118.701
C4	N8	C5	149.116	C4	N8	C7	122.483
C5	C6	C7	91.599	C5	C6	H14	135.002
C5	N8	C7	88.401	C6	C5	N8	91.599
C6	C5	H13	135.002	C6	C7	N8	88.401
C7	C1	H9	123.926	C7	C6	H14	133.400
N8	C4	H12	123.926	N8	C5	H13	133.400

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HF/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	-0.052
2	C	-0.298
3	C	-0.298
4	C	-0.052
5	C	-0.122
6	C	-0.122
7	C	-0.355
8	C	-0.355
9	H	0.286
10	H	0.246
11	H	0.246
12	H	0.286
13	H	0.296
14	H	0.296

<r²>	177.051
(<r²>)^1/2	13.306

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)