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	hartrees
Energy at 0K	-307.539732
Energy at 298.15K
HF Energy	-306.421993
Nuclear repulsion energy	312.437243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3138	9.50
2	A₁	3238	3090	12.11
3	A₁	3222	3075	12.81
4	A₁	1730	1651	1.13
5	A₁	1576	1504	4.22
6	A₁	1514	1445	3.51
7	A₁	1454	1387	9.15
8	A₁	1205	1150	0.01
9	A₁	1104	1054	0.09
10	A₁	1085	1035	0.20
11	A₁	963	919	3.44
12	A₁	825	787	0.29
13	A₁	548	523	0.18
14	A₂	813	776	0.00
15	A₂	733	699	0.00
16	A₂	676	645	0.00
17	A₂	210	200	0.00
18	A₂	554i	529i	0.00
19	A₂	1565i	1494i	0.00
20	B₁	693	662	111.76
21	B₁	653	624	22.84
22	B₁	609	581	0.73
23	B₁	215	205	6.19
24	B₁	218i	208i	1.63
25	B₂	3259	3110	1.75
26	B₂	3231	3084	28.60
27	B₂	3208	3062	0.21
28	B₂	1696	1618	0.19
29	B₂	1475	1408	3.99
30	B₂	1324	1264	3.14
31	B₂	1275	1217	10.56
32	B₂	1101	1051	1.87
33	B₂	1057	1008	0.62
34	B₂	883	843	0.51
35	B₂	660	630	0.81
36	B₂	420	401	3.61

Atom	y (Å)	z (Å)
C1	1.444	-0.617
C2	0.684	-1.845
C3	-0.684	-1.845
C4	-1.444	-0.617
C5	-0.676	2.043
C6	0.676	2.043
C7	0.719	0.524
C8	-0.719	0.524
H9	2.526	-0.645
H10	1.219	-2.786
H11	-1.219	-2.786
H12	-2.526	-0.645
H13	-1.442	2.803
H14	1.442	2.803

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4440	2.4566	2.8875	3.4007	2.7682	1.3519	2.4452	1.0831	2.1811	3.4345	3.9703	4.4748	3.4200
C2	1.4440		1.3678	2.4566	4.1183	3.8875	2.3694	2.7533	2.1986	1.0828	2.1229	3.4271	5.1110	4.7093
C3	2.4566	1.3678		1.4440	3.8875	4.1183	2.7533	2.3694	3.4271	2.1229	1.0828	2.1986	4.7093	5.1110
C4	2.8875	2.4566	1.4440		2.7682	3.4007	2.4452	1.3519	3.9703	3.4345	2.1811	1.0831	3.4200	4.4748
C5	3.4007	4.1183	3.8875	2.7682		1.3511	2.0615	1.5189	4.1806	5.1873	4.8595	3.2635	1.0796	2.2499
C6	2.7682	3.8875	4.1183	3.4007	1.3511		1.5189	2.0615	3.2635	4.8595	5.1873	4.1806	2.2499	1.0796
C7	1.3519	2.3694	2.7533	2.4452	2.0615	1.5189		1.4378	2.1529	3.3482	3.8360	3.4496	3.1404	2.3907
C8	2.4452	2.7533	2.3694	1.3519	1.5189	2.0615	1.4378		3.4496	3.8360	3.3482	2.1529	2.3907	3.1404
H9	1.0831	2.1986	3.4271	3.9703	4.1806	3.2635	2.1529	3.4496		2.5089	4.3140	5.0528	5.2573	3.6148
H10	2.1811	1.0828	2.1229	3.4345	5.1873	4.8595	3.3482	3.8360	2.5089		2.4375	4.3140	6.1904	5.5939
H11	3.4345	2.1229	1.0828	2.1811	4.8595	5.1873	3.8360	3.3482	4.3140	2.4375		2.5089	5.5939	6.1904
H12	3.9703	3.4271	2.1986	1.0831	3.2635	4.1806	3.4496	2.1529	5.0528	4.3140	2.5089		3.6148	5.2573
H13	4.4748	5.1110	4.7093	3.4200	1.0796	2.2499	3.1404	2.3907	5.2573	6.1904	5.5939	3.6148		2.8839
H14	3.4200	4.7093	5.1110	4.4748	2.2499	1.0796	2.3907	3.1404	3.6148	5.5939	6.1904	5.2573	2.8839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.749	C1	C2	H10	118.652
C1	C7	C6	149.212	C1	C7	N8	122.422
C2	C1	C7	115.829	C2	C1	H9	120.249
C2	C3	C4	121.749	C2	C3	H11	119.600
C3	C2	H10	119.600	C3	C4	N8	115.829
C3	C4	H12	120.249	C4	C3	H11	118.652
C4	N8	C5	149.212	C4	N8	C7	122.422
C5	C6	C7	91.634	C5	C6	H14	135.223
C5	N8	C7	88.366	C6	C5	N8	91.634
C6	C5	H13	135.223	C6	C7	N8	88.366
C7	C1	H9	123.922	C7	C6	H14	133.143
N8	C4	H12	123.922	N8	C5	H13	133.143

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: CCSD/TZVP

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: CCSD/TZVP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)