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	hartrees
Energy at 0K	-308.297423
Energy at 298.15K	-308.303079
HF Energy	-308.297423
Nuclear repulsion energy	313.151975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3233	3.09
2	A₁	3212	3212	5.62
3	A₁	3198	3198	8.61
4	A₁	1736	1736	3.03
5	A₁	1608	1608	0.90
6	A₁	1519	1519	3.87
7	A₁	1449	1449	12.40
8	A₁	1193	1193	0.01
9	A₁	1112	1112	0.06
10	A₁	1062	1062	0.45
11	A₁	981	981	5.23
12	A₁	829	829	0.71
13	A₁	549	549	0.15
14	A₂	994	994	0.00
15	A₂	937	937	0.00
16	A₂	900	900	0.00
17	A₂	777	777	0.00
18	A₂	585	585	0.00
19	A₂	287	287	0.00
20	B₁	939	939	8.96
21	B₁	759	759	111.61
22	B₁	714	714	10.12
23	B₁	357	357	2.98
24	B₁	228	228	16.05
25	B₂	3206	3206	14.44
26	B₂	3202	3202	0.37
27	B₂	3185	3185	0.11
28	B₂	1689	1689	0.60
29	B₂	1468	1468	4.88
30	B₂	1307	1307	4.64
31	B₂	1253	1253	13.44
32	B₂	1103	1103	1.95
33	B₂	1054	1054	0.45
34	B₂	878	878	0.87
35	B₂	655	655	0.72
36	B₂	418	418	4.28

Atom	y (Å)	z (Å)
C1	1.438	-0.617
C2	0.682	-1.842
C3	-0.682	-1.842
C4	-1.438	-0.617
C5	-0.671	2.040
C6	0.671	2.040
C7	0.715	0.524
C8	-0.715	0.524
H9	2.521	-0.644
H10	1.219	-2.783
H11	-1.219	-2.783
H12	-2.521	-0.644
H13	-1.438	2.800
H14	1.438	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4395	2.4484	2.8754	3.3914	2.7650	1.3505	2.4360	1.0833	2.1773	3.4277	3.9584	4.4662	3.4171
C2	1.4395		1.3642	2.4484	4.1106	3.8817	2.3661	2.7475	2.1943	1.0833	2.1210	3.4194	5.1036	4.7035
C3	2.4484	1.3642		1.4395	3.8817	4.1106	2.7475	2.3661	3.4194	2.1210	1.0833	2.1943	4.7035	5.1036
C4	2.8754	2.4484	1.4395		2.7650	3.3914	2.4360	1.3505	3.9584	3.4277	2.1773	1.0833	3.4171	4.4662
C5	3.3914	4.1106	3.8817	2.7650		1.3413	2.0535	1.5164	4.1698	5.1796	4.8537	3.2596	1.0806	2.2419
C6	2.7650	3.8817	4.1106	3.3914	1.3413		1.5164	2.0535	3.2596	4.8537	5.1796	4.1698	2.2419	1.0806
C7	1.3505	2.3661	2.7475	2.4360	2.0535	1.5164		1.4294	2.1507	3.3451	3.8306	3.4397	3.1332	2.3886
C8	2.4360	2.7475	2.3661	1.3505	1.5164	2.0535	1.4294		3.4397	3.8306	3.3451	2.1507	2.3886	3.1332
H9	1.0833	2.1943	3.4194	3.9584	4.1698	3.2596	2.1507	3.4397		2.5040	4.3078	5.0413	5.2475	3.6105
H10	2.1773	1.0833	2.1210	3.4277	5.1796	4.8537	3.3451	3.8306	2.5040		2.4374	4.3078	6.1832	5.5876
H11	3.4277	2.1210	1.0833	2.1773	4.8537	5.1796	3.8306	3.3451	4.3078	2.4374		2.5040	5.5876	6.1832
H12	3.9584	3.4194	2.1943	1.0833	3.2596	4.1698	3.4397	2.1507	5.0413	4.3078	2.5040		3.6105	5.2475
H13	4.4662	5.1036	4.7035	3.4171	1.0806	2.2419	3.1332	2.3886	5.2475	6.1832	5.5876	3.6105		2.8765
H14	3.4171	4.7035	5.1036	4.4662	2.2419	1.0806	2.3886	3.1332	3.6105	5.5876	6.1832	5.2475	2.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.662	C1	C2	H10	118.644
C1	C7	C6	149.299	C1	C7	N8	122.366
C2	C1	C7	115.972	C2	C1	H9	120.216
C2	C3	C4	121.662	C2	C3	H11	119.694
C3	C2	H10	119.694	C3	C4	N8	115.972
C3	C4	H12	120.216	C4	C3	H11	118.644
C4	N8	C5	149.299	C4	N8	C7	122.366
C5	C6	C7	91.665	C5	C6	H14	135.261
C5	N8	C7	88.335	C6	C5	N8	91.665
C6	C5	H13	135.261	C6	C7	N8	88.335
C7	C1	H9	123.812	C7	C6	H14	133.074
N8	C4	H12	123.812	N8	C5	H13	133.074

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: M06-2X/6-311G**

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	-0.099
2	C	-0.139
3	C	-0.139
4	C	-0.099
5	C	-0.093
6	C	-0.093
7	C	-0.047
8	C	-0.047
9	H	0.125
10	H	0.126
11	H	0.126
12	H	0.125
13	H	0.126
14	H	0.126

<r²>	219.869
(<r²>)^1/2	14.828

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)