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	hartrees
Energy at 0K	-307.962807
Energy at 298.15K	-307.968188
HF Energy	-307.962807
Nuclear repulsion energy	310.623527

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3131	16.06
2	A₁	3142	3090	18.49
3	A₁	3126	3074	9.93
4	A₁	1673	1646	2.40
5	A₁	1540	1515	1.11
6	A₁	1489	1464	1.15
7	A₁	1414	1391	8.06
8	A₁	1164	1145	0.00
9	A₁	1088	1070	0.00
10	A₁	1043	1026	1.00
11	A₁	974	958	2.93
12	A₁	803	789	0.13
13	A₁	535	526	0.14
14	A₂	915	900	0.00
15	A₂	863	849	0.00
16	A₂	829	815	0.00
17	A₂	756	743	0.00
18	A₂	561	552	0.00
19	A₂	286	282	0.00
20	B₁	867	853	6.92
21	B₁	721	709	91.75
22	B₁	695	684	1.27
23	B₁	350	344	1.53
24	B₁	227	224	8.78
25	B₂	3153	3101	3.36
26	B₂	3133	3082	36.26
27	B₂	3115	3063	0.02
28	B₂	1614	1588	0.19
29	B₂	1428	1404	2.99
30	B₂	1274	1253	3.14
31	B₂	1219	1198	12.51
32	B₂	1076	1059	1.36
33	B₂	1019	1002	1.41
34	B₂	846	832	0.27
35	B₂	633	623	0.87
36	B₂	412	405	3.80

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		1.4479	2.4705	2.9007	3.4203	2.7837	1.3667	2.4603	1.0957	2.1932	3.4611	3.9961	4.5072	3.4430
C2	1.4479		1.3814	2.4705	4.1415	3.9078	2.3889	2.7749	2.2101	1.0953	2.1480	3.4522	5.1458	4.7381
C3	2.4705	1.3814		1.4479	3.9078	4.1415	2.7749	2.3889	3.4522	2.1480	1.0953	2.2101	4.7381	5.1458
C4	2.9007	2.4705	1.4479		2.7837	3.4203	2.4603	1.3667	3.9961	3.4611	2.1932	1.0957	3.4430	4.5072
C5	3.4203	4.1415	3.9078	2.7837		1.3614	2.0673	1.5197	4.2110	5.2223	4.8895	3.2865	1.0928	2.2727
C6	2.7837	3.9078	4.1415	3.4203	1.3614		1.5197	2.0673	3.2865	4.8895	5.2223	4.2110	2.2727	1.0928
C7	1.3667	2.3889	2.7749	2.4603	2.0673	1.5197		1.4429	2.1764	3.3782	3.8702	3.4760	3.1593	2.4027
C8	2.4603	2.7749	2.3889	1.3667	1.5197	2.0673	1.4429		3.4760	3.8702	3.3782	2.1764	2.4027	3.1593
H9	1.0957	2.2101	3.4522	3.9961	4.2110	3.2865	2.1764	3.4760		2.5191	4.3508	5.0912	5.3009	3.6400
H10	2.1932	1.0953	2.1480	3.4611	5.2223	4.8895	3.3782	3.8702	2.5191		2.4715	4.3508	6.2375	5.6300
H11	3.4611	2.1480	1.0953	2.1932	4.8895	5.2223	3.8702	3.3782	4.3508	2.4715		2.5191	5.6300	6.2375
H12	3.9961	3.4522	2.2101	1.0957	3.2865	4.2110	3.4760	2.1764	5.0912	4.3508	2.5191		3.6400	5.3009
H13	4.5072	5.1458	4.7381	3.4430	1.0928	2.2727	3.1593	2.4027	5.3009	6.2375	5.6300	3.6400		2.9167
H14	3.4430	4.7381	5.1458	4.5072	2.2727	1.0928	2.4027	3.1593	3.6400	5.6300	6.2375	5.3009	2.9167

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.644	C1	C2	H10	118.514
C1	C7	C6	149.305	C1	C7	N8	122.230
C2	C1	C7	116.126	C2	C1	H9	120.029
C2	C3	C4	121.644	C2	C3	H11	119.842
C3	C2	H10	119.842	C3	C4	N8	116.126
C3	C4	H12	120.029	C4	C3	H11	118.514
C4	N8	C5	149.305	C4	N8	C7	122.230
C5	C6	C7	91.535	C5	C6	H14	135.368
C5	N8	C7	88.465	C6	C5	N8	91.535
C6	C5	H13	135.368	C6	C7	N8	88.465
C7	C1	H9	123.845	C7	C6	H14	133.097
N8	C4	H12	123.845	N8	C5	H13	133.097

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBEultrafine/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>	222.383
(<r²>)^1/2	14.913

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)