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	hartrees
Energy at 0K	-308.345051
Energy at 298.15K	-308.350703
HF Energy	-308.345051
Nuclear repulsion energy	313.382982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3116	15.08
2	A₁	3223	3076	19.00
3	A₁	3206	3060	12.56
4	A₁	1732	1653	3.54
5	A₁	1600	1527	1.16
6	A₁	1527	1458	2.83
7	A₁	1457	1391	11.49
8	A₁	1198	1143	0.00
9	A₁	1119	1068	0.03
10	A₁	1074	1025	1.01
11	A₁	994	948	5.26
12	A₁	829	791	0.50
13	A₁	553	527	0.17
14	A₂	965	921	0.00
15	A₂	917	876	0.00
16	A₂	880	839	0.00
17	A₂	782	746	0.00
18	A₂	586	559	0.00
19	A₂	296	283	0.00
20	B₁	913	871	8.44
21	B₁	750	716	124.24
22	B₁	720	687	1.23
23	B₁	362	346	2.90
24	B₁	232	221	14.61
25	B₂	3234	3087	4.05
26	B₂	3215	3068	39.94
27	B₂	3194	3048	0.02
28	B₂	1682	1605	0.42
29	B₂	1476	1409	4.41
30	B₂	1316	1256	5.09
31	B₂	1264	1206	12.92
32	B₂	1109	1058	2.38
33	B₂	1061	1012	0.63
34	B₂	883	843	0.63
35	B₂	658	628	0.85
36	B₂	424	405	4.52

Atom	y (Å)	z (Å)
C1	1.436	-0.617
C2	0.682	-1.839
C3	-0.682	-1.839
C4	-1.436	-0.617
C5	-0.672	2.036
C6	0.672	2.036
C7	0.714	0.525
C8	-0.714	0.525
H9	2.520	-0.646
H10	1.219	-2.781
H11	-1.219	-2.781
H12	-2.520	-0.646
H13	-1.440	2.798
H14	1.440	2.798

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4362	2.4460	2.8723	3.3886	2.7608	1.3511	2.4346	1.0844	2.1751	3.4258	3.9564	4.4646	3.4149
C2	1.4362		1.3649	2.4460	4.1053	3.8755	2.3646	2.7460	2.1913	1.0841	2.1223	3.4178	5.0999	4.6988
C3	2.4460	1.3649		1.4362	3.8755	4.1053	2.7460	2.3646	3.4178	2.1223	1.0841	2.1913	4.6988	5.0999
C4	2.8723	2.4460	1.4362		2.7608	3.3886	2.4346	1.3511	3.9564	3.4258	2.1751	1.0844	3.4149	4.4646
C5	3.3886	4.1053	3.8755	2.7608		1.3440	2.0504	1.5116	4.1691	5.1752	4.8482	3.2570	1.0817	2.2450
C6	2.7608	3.8755	4.1053	3.3886	1.3440		1.5116	2.0504	3.2570	4.8482	5.1752	4.1691	2.2450	1.0817
C7	1.3511	2.3646	2.7460	2.4346	2.0504	1.5116		1.4280	2.1524	3.3446	3.8300	3.4395	3.1313	2.3861
C8	2.4346	2.7460	2.3646	1.3511	1.5116	2.0504	1.4280		3.4395	3.8300	3.3446	2.1524	2.3861	3.1313
H9	1.0844	2.1913	3.4178	3.9564	4.1691	3.2570	2.1524	3.4395		2.5003	4.3063	5.0403	5.2479	3.6093
H10	2.1751	1.0841	2.1223	3.4258	5.1752	4.8482	3.3446	3.8300	2.5003		2.4389	4.3063	6.1805	5.5835
H11	3.4258	2.1223	1.0841	2.1751	4.8482	5.1752	3.8300	3.3446	4.3063	2.4389		2.5003	5.5835	6.1805
H12	3.9564	3.4178	2.1913	1.0844	3.2570	4.1691	3.4395	2.1524	5.0403	4.3063	2.5003		3.6093	5.2479
H13	4.4646	5.0999	4.6988	3.4149	1.0817	2.2450	3.1313	2.3861	5.2479	6.1805	5.5835	3.6093		2.8794
H14	3.4149	4.6988	5.0999	4.4646	2.2450	1.0817	2.3861	3.1313	3.6093	5.5835	6.1805	5.2479	2.8794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.656	C1	C2	H10	118.651
C1	C7	C6	149.282	C1	C7	N8	122.311
C2	C1	C7	116.034	C2	C1	H9	120.131
C2	C3	C4	121.656	C2	C3	H11	119.693
C3	C2	H10	119.693	C3	C4	N8	116.034
C3	C4	H12	120.131	C4	C3	H11	118.651
C4	N8	C5	149.282	C4	N8	C7	122.311
C5	C6	C7	91.592	C5	C6	H14	135.215
C5	N8	C7	88.408	C6	C5	N8	91.592
C6	C5	H13	135.215	C6	C7	N8	88.408
C7	C1	H9	123.835	C7	C6	H14	133.193
N8	C4	H12	123.835	N8	C5	H13	133.193

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-311G*

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	-0.245
2	C	-0.212
3	C	-0.212
4	C	-0.245
5	C	-0.212
6	C	-0.212
7	C	0.061
8	C	0.061
9	H	0.202
10	H	0.201
11	H	0.201
12	H	0.202
13	H	0.204
14	H	0.204

<r²>	219.316
(<r²>)^1/2	14.809

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)