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	hartrees
Energy at 0K	-308.058447
Energy at 298.15K	-308.064126
HF Energy	-308.058447
Nuclear repulsion energy	313.325721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3127	8.83
2	A₁	3218	3088	11.67
3	A₁	3203	3073	9.82
4	A₁	1730	1660	3.41
5	A₁	1596	1531	1.00
6	A₁	1527	1465	2.85
7	A₁	1449	1390	11.75
8	A₁	1188	1140	0.01
9	A₁	1118	1073	0.04
10	A₁	1065	1022	1.01
11	A₁	993	953	5.28
12	A₁	829	795	0.49
13	A₁	551	529	0.17
14	A₂	977	937	0.00
15	A₂	932	894	0.00
16	A₂	886	850	0.00
17	A₂	779	748	0.00
18	A₂	586	562	0.00
19	A₂	295	283	0.00
20	B₁	923	886	7.92
21	B₁	754	723	118.07
22	B₁	725	696	0.04
23	B₁	360	346	3.10
24	B₁	233	223	14.20
25	B₂	3228	3097	1.30
26	B₂	3211	3080	25.92
27	B₂	3190	3061	0.01
28	B₂	1680	1611	0.45
29	B₂	1466	1406	4.37
30	B₂	1305	1252	5.89
31	B₂	1254	1203	12.93
32	B₂	1105	1060	2.46
33	B₂	1057	1014	0.55
34	B₂	880	845	0.76
35	B₂	656	629	0.85
36	B₂	424	407	4.46

Atom	y (Å)	z (Å)
C1	1.437	-0.617
C2	0.683	-1.839
C3	-0.683	-1.839
C4	-1.437	-0.617
C5	-0.672	2.036
C6	0.672	2.036
C7	0.714	0.525
C8	-0.714	0.525
H9	2.522	-0.645
H10	1.220	-2.782
H11	-1.220	-2.782
H12	-2.522	-0.645
H13	-1.441	2.798
H14	1.441	2.798

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4363	2.4469	2.8741	3.3893	2.7609	1.3517	2.4354	1.0850	2.1755	3.4272	3.9588	4.4659	3.4148
C2	1.4363		1.3655	2.4469	4.1053	3.8752	2.3645	2.7460	2.1925	1.0848	2.1234	3.4196	5.1003	4.6987
C3	2.4469	1.3655		1.4363	3.8752	4.1053	2.7460	2.3645	3.4196	2.1234	1.0848	2.1925	4.6987	5.1003
C4	2.8741	2.4469	1.4363		2.7609	3.3893	2.4354	1.3517	3.9588	3.4272	2.1755	1.0850	3.4148	4.4659
C5	3.3893	4.1053	3.8752	2.7609		1.3447	2.0506	1.5115	4.1703	5.1759	4.8486	3.2572	1.0823	2.2466
C6	2.7609	3.8752	4.1053	3.3893	1.3447		1.5115	2.0506	3.2572	4.8486	5.1759	4.1703	2.2466	1.0823
C7	1.3517	2.3645	2.7460	2.4354	2.0506	1.5115		1.4279	2.1535	3.3452	3.8307	3.4408	3.1321	2.3863
C8	2.4354	2.7460	2.3645	1.3517	1.5115	2.0506	1.4279		3.4408	3.8307	3.3452	2.1535	2.3863	3.1321
H9	1.0850	2.1925	3.4196	3.9588	4.1703	3.2572	2.1535	3.4408		2.5015	4.3086	5.0433	5.2497	3.6088
H10	2.1755	1.0848	2.1234	3.4272	5.1759	4.8486	3.3452	3.8307	2.5015		2.4401	4.3086	6.1816	5.5838
H11	3.4272	2.1234	1.0848	2.1755	4.8486	5.1759	3.8307	3.3452	4.3086	2.4401		2.5015	5.5838	6.1816
H12	3.9588	3.4196	2.1925	1.0850	3.2572	4.1703	3.4408	2.1535	5.0433	4.3086	2.5015		3.6088	5.2497
H13	4.4659	5.1003	4.6987	3.4148	1.0823	2.2466	3.1321	2.3863	5.2497	6.1816	5.5838	3.6088		2.8822
H14	3.4148	4.6987	5.1003	4.4659	2.2466	1.0823	2.3863	3.1321	3.6088	5.5838	6.1816	5.2497	2.8822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.679	C1	C2	H10	118.628
C1	C7	C6	149.237	C1	C7	N8	122.341
C2	C1	C7	115.980	C2	C1	H9	120.176
C2	C3	C4	121.679	C2	C3	H11	119.692
C3	C2	H10	119.692	C3	C4	N8	115.980
C3	C4	H12	120.176	C4	C3	H11	118.628
C4	N8	C5	149.237	C4	N8	C7	122.341
C5	C6	C7	91.577	C5	C6	H14	135.257
C5	N8	C7	88.423	C6	C5	N8	91.577
C6	C5	H13	135.257	C6	C7	N8	88.423
C7	C1	H9	123.844	C7	C6	H14	133.166
N8	C4	H12	123.844	N8	C5	H13	133.166

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBE1PBE/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	-0.098
2	C	-0.114
3	C	-0.114
4	C	-0.098
5	C	-0.092
6	C	-0.092
7	C	-0.002
8	C	-0.002
9	H	0.100
10	H	0.106
11	H	0.106
12	H	0.100
13	H	0.101
14	H	0.101

<r²>	219.423
(<r²>)^1/2	14.813

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBE1PBE/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)