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	hartrees
Energy at 0K	-308.245146
Energy at 298.15K	-308.250543
HF Energy	-308.245146
Nuclear repulsion energy	311.388378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3138	14.14
2	A₁	3143	3098	19.41
3	A₁	3127	3082	9.35
4	A₁	1652	1629	2.28
5	A₁	1514	1492	3.86
6	A₁	1462	1441	1.66
7	A₁	1405	1385	8.96
8	A₁	1171	1154	0.00
9	A₁	1068	1052	0.00
10	A₁	1041	1026	0.89
11	A₁	961	948	4.51
12	A₁	796	784	0.19
13	A₁	540	532	0.22
14	A₂	901	888	0.00
15	A₂	877	865	0.00
16	A₂	838	826	0.00
17	A₂	735	724	0.00
18	A₂	547	539	0.00
19	A₂	285	281	0.00
20	B₁	866	854	9.18
21	B₁	716	706	110.13
22	B₁	686	677	2.24
23	B₁	345	340	1.83
24	B₁	209	206	11.97
25	B₂	3155	3109	3.42
26	B₂	3134	3089	38.93
27	B₂	3116	3071	0.11
28	B₂	1601	1578	0.12
29	B₂	1428	1408	3.60
30	B₂	1278	1260	1.93
31	B₂	1223	1205	13.92
32	B₂	1073	1057	2.76
33	B₂	1030	1015	0.96
34	B₂	857	845	0.21
35	B₂	650	640	0.73
36	B₂	403	397	4.10

Atom	y (Å)	z (Å)
C1	1.446	-0.626
C2	0.690	-1.849
C3	-0.690	-1.849
C4	-1.446	-0.626
C5	-0.679	2.054
C6	0.679	2.054
C7	0.714	0.524
C8	-0.714	0.524
H9	2.533	-0.648
H10	1.225	-2.796
H11	-1.225	-2.796
H12	-2.533	-0.648
H13	-1.435	2.832
H14	1.435	2.832

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4374	2.4617	2.8928	3.4206	2.7877	1.3634	2.4477	1.0872	2.1807	3.4411	3.9799	4.5012	3.4585
C2	1.4374		1.3805	2.4617	4.1358	3.9025	2.3728	2.7572	2.1998	1.0874	2.1364	3.4400	5.1406	4.7398
C3	2.4617	1.3805		1.4374	3.9025	4.1358	2.7572	2.3728	3.4400	2.1364	1.0874	2.1998	4.7398	5.1406
C4	2.8928	2.4617	1.4374		2.7877	3.4206	2.4477	1.3634	3.9799	3.4411	2.1807	1.0872	3.4585	4.5012
C5	3.4206	4.1358	3.9025	2.7877		1.3582	2.0693	1.5303	4.1976	5.2098	4.8801	3.2769	1.0847	2.2524
C6	2.7877	3.9025	4.1358	3.4206	1.3582		1.5303	2.0693	3.2769	4.8801	5.2098	4.1976	2.2524	1.0847
C7	1.3634	2.3728	2.7572	2.4477	2.0693	1.5303		1.4286	2.1639	3.3586	3.8444	3.4527	3.1537	2.4181
C8	2.4477	2.7572	2.3728	1.3634	1.5303	2.0693	1.4286		3.4527	3.8444	3.3586	2.1639	2.4181	3.1537
H9	1.0872	2.1998	3.4400	3.9799	4.1976	3.2769	2.1639	3.4527		2.5150	4.3286	5.0668	5.2779	3.6496
H10	2.1807	1.0874	2.1364	3.4411	5.2098	4.8801	3.3586	3.8444	2.5150		2.4495	4.3286	6.2245	5.6318
H11	3.4411	2.1364	1.0874	2.1807	4.8801	5.2098	3.8444	3.3586	4.3286	2.4495		2.5150	5.6318	6.2245
H12	3.9799	3.4400	2.1998	1.0872	3.2769	4.1976	3.4527	2.1639	5.0668	4.3286	2.5150		3.6496	5.2779
H13	4.5012	5.1406	4.7398	3.4585	1.0847	2.2524	3.1537	2.4181	5.2779	6.2245	5.6318	3.6496		2.8691
H14	3.4585	4.7398	5.1406	4.5012	2.2524	1.0847	2.4181	3.1537	3.6496	5.6318	6.2245	5.2779	2.8691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.738	C1	C2	H10	118.818
C1	C7	C6	148.840	C1	C7	N8	122.478
C2	C1	C7	115.784	C2	C1	H9	120.593
C2	C3	C4	121.738	C2	C3	H11	119.443
C3	C2	H10	119.443	C3	C4	N8	115.784
C3	C4	H12	120.593	C4	C3	H11	118.818
C4	N8	C5	148.840	C4	N8	C7	122.478
C5	C6	C7	91.318	C5	C6	H14	134.142
C5	N8	C7	88.682	C6	C5	N8	91.318
C6	C5	H13	134.142	C6	C7	N8	88.682
C7	C1	H9	123.623	C7	C6	H14	134.540
N8	C4	H12	123.623	N8	C5	H13	134.540

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B97D3/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	-0.127
2	C	-0.090
3	C	-0.090
4	C	-0.127
5	C	-0.172
6	C	-0.172
7	C	0.119
8	C	0.119
9	H	0.088
10	H	0.085
11	H	0.085
12	H	0.088
13	H	0.098
14	H	0.098

<r²>	222.245
(<r²>)^1/2	14.908

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)