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	hartrees
Energy at 0K	-307.962818
Energy at 298.15K	-307.968198
HF Energy	-307.962818
Nuclear repulsion energy	310.625970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3138	16.06
2	A₁	3142	3097	18.51
3	A₁	3126	3082	9.94
4	A₁	1674	1650	2.41
5	A₁	1540	1518	1.11
6	A₁	1489	1467	1.14
7	A₁	1414	1394	8.07
8	A₁	1164	1147	0.00
9	A₁	1088	1073	0.00
10	A₁	1044	1029	1.00
11	A₁	974	960	2.93
12	A₁	803	791	0.13
13	A₁	535	527	0.14
14	A₂	915	902	0.00
15	A₂	863	850	0.00
16	A₂	829	817	0.00
17	A₂	755	745	0.00
18	A₂	561	553	0.00
19	A₂	286	282	0.00
20	B₁	867	854	6.99
21	B₁	720	710	91.94
22	B₁	695	685	0.97
23	B₁	350	345	1.54
24	B₁	228	225	8.80
25	B₂	3154	3108	3.35
26	B₂	3134	3089	36.27
27	B₂	3115	3071	0.02
28	B₂	1615	1592	0.19
29	B₂	1428	1408	3.00
30	B₂	1274	1256	3.16
31	B₂	1219	1201	12.49
32	B₂	1077	1061	1.36
33	B₂	1019	1004	1.41
34	B₂	846	834	0.27
35	B₂	634	625	0.87
36	B₂	411	405	3.79

Atom	y (Å)	z (Å)
C1	1.450	-0.623
C2	0.691	-1.856
C3	-0.691	-1.856
C4	-1.450	-0.623
C5	-0.681	2.052
C6	0.681	2.052
C7	0.721	0.533
C8	-0.721	0.533
H9	2.546	-0.654
H10	1.236	-2.806
H11	-1.236	-2.806
H12	-2.546	-0.654
H13	-1.458	2.820
H14	1.458	2.820

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4478	2.4705	2.9007	3.4202	2.7837	1.3667	2.4603	1.0957	2.1932	3.4611	3.9961	4.5071	3.4429
C2	1.4478		1.3814	2.4705	4.1414	3.9078	2.3889	2.7749	2.2101	1.0953	2.1480	3.4522	5.1458	4.7381
C3	2.4705	1.3814		1.4478	3.9078	4.1414	2.7749	2.3889	3.4522	2.1480	1.0953	2.2101	4.7381	5.1458
C4	2.9007	2.4705	1.4478		2.7837	3.4202	2.4603	1.3667	3.9961	3.4611	2.1932	1.0957	3.4429	4.5071
C5	3.4202	4.1414	3.9078	2.7837		1.3614	2.0673	1.5196	4.2109	5.2222	4.8895	3.2864	1.0928	2.2727
C6	2.7837	3.9078	4.1414	3.4202	1.3614		1.5196	2.0673	3.2864	4.8895	5.2222	4.2109	2.2727	1.0928
C7	1.3667	2.3889	2.7749	2.4603	2.0673	1.5196		1.4429	2.1764	3.3781	3.8701	3.4760	3.1593	2.4026
C8	2.4603	2.7749	2.3889	1.3667	1.5196	2.0673	1.4429		3.4760	3.8701	3.3781	2.1764	2.4026	3.1593
H9	1.0957	2.2101	3.4522	3.9961	4.2109	3.2864	2.1764	3.4760		2.5191	4.3507	5.0912	5.3009	3.6400
H10	2.1932	1.0953	2.1480	3.4611	5.2222	4.8895	3.3781	3.8701	2.5191		2.4716	4.3507	6.2374	5.6300
H11	3.4611	2.1480	1.0953	2.1932	4.8895	5.2222	3.8701	3.3781	4.3507	2.4716		2.5191	5.6300	6.2374
H12	3.9961	3.4522	2.2101	1.0957	3.2864	4.2109	3.4760	2.1764	5.0912	4.3507	2.5191		3.6400	5.3009
H13	4.5071	5.1458	4.7381	3.4429	1.0928	2.2727	3.1593	2.4026	5.3009	6.2374	5.6300	3.6400		2.9167
H14	3.4429	4.7381	5.1458	4.5071	2.2727	1.0928	2.4026	3.1593	3.6400	5.6300	6.2374	5.3009	2.9167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.644	C1	C2	H10	118.512
C1	C7	C6	149.305	C1	C7	N8	122.230
C2	C1	C7	116.125	C2	C1	H9	120.030
C2	C3	C4	121.644	C2	C3	H11	119.843
C3	C2	H10	119.843	C3	C4	N8	116.125
C3	C4	H12	120.030	C4	C3	H11	118.512
C4	N8	C5	149.305	C4	N8	C7	122.230
C5	C6	C7	91.535	C5	C6	H14	135.367
C5	N8	C7	88.465	C6	C5	N8	91.535
C6	C5	H13	135.367	C6	C7	N8	88.465
C7	C1	H9	123.845	C7	C6	H14	133.098
N8	C4	H12	123.845	N8	C5	H13	133.098

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/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	-0.254
2	C	-0.144
3	C	-0.144
4	C	-0.254
5	C	-0.171
6	C	-0.171
7	C	0.146
8	C	0.146
9	H	0.138
10	H	0.135
11	H	0.135
12	H	0.138
13	H	0.150
14	H	0.150

<r²>	222.378
(<r²>)^1/2	14.912

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)