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	hartrees
Energy at 0K	-308.321611
Energy at 298.15K	-308.327212
HF Energy	-308.321611
Nuclear repulsion energy	313.497316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3063	2.13
2	A₁	3214	3041	5.02
3	A₁	3200	3028	6.90
4	A₁	1732	1639	2.02
5	A₁	1608	1522	1.97
6	A₁	1515	1434	4.70
7	A₁	1450	1372	11.55
8	A₁	1198	1134	0.00
9	A₁	1111	1051	0.03
10	A₁	1067	1010	0.52
11	A₁	980	927	5.77
12	A₁	829	785	0.55
13	A₁	551	521	0.16
14	A₂	974	921	0.00
15	A₂	929	879	0.00
16	A₂	893	845	0.00
17	A₂	725	686	0.00
18	A₂	560	530	0.00
19	A₂	283	268	0.00
20	B₁	936	885	10.78
21	B₁	759	718	116.14
22	B₁	710	671	12.75
23	B₁	355	336	1.92
24	B₁	222	210	14.49
25	B₂	3208	3035	9.38
26	B₂	3207	3034	3.12
27	B₂	3187	3016	0.04
28	B₂	1688	1597	0.72
29	B₂	1470	1391	4.45
30	B₂	1311	1241	4.54
31	B₂	1258	1191	13.21
32	B₂	1104	1045	2.38
33	B₂	1060	1003	0.48
34	B₂	879	832	0.69
35	B₂	658	622	0.67
36	B₂	419	396	4.26

Atom	y (Å)	z (Å)
C1	1.436	-0.616
C2	0.681	-1.840
C3	-0.681	-1.840
C4	-1.436	-0.616
C5	-0.670	2.037
C6	0.670	2.037
C7	0.714	0.523
C8	-0.714	0.523
H9	2.518	-0.644
H10	1.217	-2.780
H11	-1.217	-2.780
H12	-2.518	-0.644
H13	-1.437	2.797
H14	1.437	2.797

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4377	2.4453	2.8720	3.3871	2.7615	1.3481	2.4331	1.0825	2.1748	3.4239	3.9542	4.4610	3.4130
C2	1.4377		1.3624	2.4453	4.1052	3.8766	2.3625	2.7436	2.1919	1.0824	2.1187	3.4155	5.0973	4.6977
C3	2.4453	1.3624		1.4377	3.8766	4.1052	2.7436	2.3625	3.4155	2.1187	1.0824	2.1919	4.6977	5.0973
C4	2.8720	2.4453	1.4377		2.7615	3.3871	2.4331	1.3481	3.9542	3.4239	2.1748	1.0825	3.4130	4.4610
C5	3.3871	4.1052	3.8766	2.7615		1.3393	2.0515	1.5150	4.1651	5.1733	4.8479	3.2562	1.0797	2.2392
C6	2.7615	3.8766	4.1052	3.3871	1.3393		1.5150	2.0515	3.2562	4.8479	5.1733	4.1651	2.2392	1.0797
C7	1.3481	2.3625	2.7436	2.4331	2.0515	1.5150		1.4285	2.1481	3.3406	3.8259	3.4363	3.1303	2.3863
C8	2.4331	2.7436	2.3625	1.3481	1.5150	2.0515	1.4285		3.4363	3.8259	3.3406	2.1481	2.3863	3.1303
H9	1.0825	2.1919	3.4155	3.9542	4.1651	3.2562	2.1481	3.4363		2.5009	4.3032	5.0362	5.2420	3.6066
H10	2.1748	1.0824	2.1187	3.4239	5.1733	4.8479	3.3406	3.8259	2.5009		2.4350	4.3032	6.1762	5.5811
H11	3.4239	2.1187	1.0824	2.1748	4.8479	5.1733	3.8259	3.3406	4.3032	2.4350		2.5009	5.5811	6.1762
H12	3.9542	3.4155	2.1919	1.0825	3.2562	4.1651	3.4363	2.1481	5.0362	4.3032	2.5009		3.6066	5.2420
H13	4.4610	5.0973	4.6977	3.4130	1.0797	2.2392	3.1303	2.3863	5.2420	6.1762	5.5811	3.6066		2.8733
H14	3.4130	4.6977	5.0973	4.4610	2.2392	1.0797	2.3863	3.1303	3.6066	5.5811	6.1762	5.2420	2.8733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.669	C1	C2	H10	118.632
C1	C7	C6	149.318	C1	C7	N8	122.369
C2	C1	C7	115.963	C2	C1	H9	120.202
C2	C3	C4	121.669	C2	C3	H11	119.700
C3	C2	H10	119.700	C3	C4	N8	115.963
C3	C4	H12	120.202	C4	C3	H11	118.632
C4	N8	C5	149.318	C4	N8	C7	122.369
C5	C6	C7	91.686	C5	C6	H14	135.263
C5	N8	C7	88.314	C6	C5	N8	91.686
C6	C5	H13	135.263	C6	C7	N8	88.314
C7	C1	H9	123.835	C7	C6	H14	133.050
N8	C4	H12	123.835	N8	C5	H13	133.050

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.059
2	C	-0.161
3	C	-0.161
4	C	-0.059
5	C	-0.168
6	C	-0.168
7	C	-0.079
8	C	-0.079
9	H	0.158
10	H	0.149
11	H	0.149
12	H	0.158
13	H	0.160
14	H	0.160

<r²>	219.640
(<r²>)^1/2	14.820

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: M06-2X/TZVP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)