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	hartrees
Energy at 0K	-308.153340
Energy at 298.15K	-308.158833
HF Energy	-308.153340
Nuclear repulsion energy	308.527426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3203	3179	23.02
2	A₁	3140	3116	22.84
3	A₁	3121	3097	19.26
4	A₁	1651	1639	1.44
5	A₁	1504	1492	2.15
6	A₁	1458	1447	0.39
7	A₁	1415	1405	9.91
8	A₁	1194	1185	0.00
9	A₁	1068	1060	0.10
10	A₁	1055	1047	0.47
11	A₁	959	952	2.23
12	A₁	789	783	0.04
13	A₁	540	536	0.09
14	A₂	948	941	0.00
15	A₂	886	880	0.00
16	A₂	854	847	0.00
17	A₂	758	752	0.00
18	A₂	570	566	0.00
19	A₂	297	295	0.00
20	B₁	897	891	8.13
21	B₁	741	736	97.75
22	B₁	707	702	7.77
23	B₁	366	364	2.26
24	B₁	227	225	8.93
25	B₂	3169	3145	3.51
26	B₂	3131	3108	50.88
27	B₂	3107	3083	0.25
28	B₂	1597	1585	0.06
29	B₂	1440	1429	3.72
30	B₂	1297	1288	0.57
31	B₂	1233	1224	11.79
32	B₂	1079	1071	1.35
33	B₂	1034	1026	1.61
34	B₂	844	837	0.06
35	B₂	651	646	0.52
36	B₂	402	399	3.82

Atom	y (Å)	z (Å)
C1	1.459	-0.628
C2	0.695	-1.870
C3	-0.695	-1.870
C4	-1.459	-0.628
C5	-0.686	2.072
C6	0.686	2.072
C7	0.729	0.534
C8	-0.729	0.534
H9	2.552	-0.660
H10	1.240	-2.819
H11	-1.240	-2.819
H12	-2.552	-0.660
H13	-1.460	2.837
H14	1.460	2.837

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4582	2.4861	2.9171	3.4481	2.8080	1.3726	2.4770	1.0935	2.2014	3.4759	4.0102	4.5305	3.4650
C2	1.4582		1.3899	2.4861	4.1770	3.9420	2.4049	2.7945	2.2161	1.0939	2.1551	3.4647	5.1772	4.7690
C3	2.4861	1.3899		1.4582	3.9420	4.1770	2.7945	2.4049	3.4647	2.1551	1.0939	2.2161	4.7690	5.1772
C4	2.9171	2.4861	1.4582		2.8080	3.4481	2.4770	1.3726	4.0102	3.4759	2.2014	1.0935	3.4650	4.5305
C5	3.4481	4.1770	3.9420	2.8080		1.3728	2.0895	1.5379	4.2365	5.2562	4.9216	3.3080	1.0883	2.2790
C6	2.8080	3.9420	4.1770	3.4481	1.3728		1.5379	2.0895	3.3080	4.9216	5.2562	4.2365	2.2790	1.0883
C7	1.3726	2.4049	2.7945	2.4770	2.0895	1.5379		1.4574	2.1795	3.3918	3.8884	3.4911	3.1770	2.4159
C8	2.4770	2.7945	2.4049	1.3726	1.5379	2.0895	1.4574		3.4911	3.8884	3.3918	2.1795	2.4159	3.1770
H9	1.0935	2.2161	3.4647	4.0102	4.2365	3.3080	2.1795	3.4911		2.5255	4.3631	5.1031	5.3222	3.6635
H10	2.2014	1.0939	2.1551	3.4759	5.2562	4.9216	3.3918	3.8884	2.5255		2.4805	4.3631	6.2672	5.6598
H11	3.4759	2.1551	1.0939	2.2014	4.9216	5.2562	3.8884	3.3918	4.3631	2.4805		2.5255	5.6598	6.2672
H12	4.0102	3.4647	2.2161	1.0935	3.3080	4.2365	3.4911	2.1795	5.1031	4.3631	2.5255		3.6635	5.3222
H13	4.5305	5.1772	4.7690	3.4650	1.0883	2.2790	3.1770	2.4159	5.3222	6.2672	5.6598	3.6635		2.9206
H14	3.4650	4.7690	5.1772	4.5305	2.2790	1.0883	2.4159	3.1770	3.6635	5.6598	6.2672	5.3222	2.9206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.578	C1	C2	H10	118.522
C1	C7	C6	149.456	C1	C7	N8	122.122
C2	C1	C7	116.300	C2	C1	H9	119.889
C2	C3	C4	121.578	C2	C3	H11	119.900
C3	C2	H10	119.900	C3	C4	N8	116.300
C3	C4	H12	119.889	C4	C3	H11	118.522
C4	N8	C5	149.456	C4	N8	C7	122.122
C5	C6	C7	91.578	C5	C6	H14	135.325
C5	N8	C7	88.422	C6	C5	N8	91.578
C6	C5	H13	135.325	C6	C7	N8	88.422
C7	C1	H9	123.811	C7	C6	H14	133.097
N8	C4	H12	123.811	N8	C5	H13	133.097

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: BLYP/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	-0.159
2	C	-0.103
3	C	-0.103
4	C	-0.159
5	C	-0.074
6	C	-0.074
7	C	0.022
8	C	0.022
9	H	0.100
10	H	0.091
11	H	0.091
12	H	0.100
13	H	0.123
14	H	0.123

<r²>	225.588
(<r²>)^1/2	15.020

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)