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	hartrees
Energy at 0K	-308.356287
Energy at 298.15K	-308.361979
HF Energy	-308.356287
Nuclear repulsion energy	313.426548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3124	9.57
2	A₁	3223	3083	12.40
3	A₁	3207	3068	10.56
4	A₁	1729	1654	3.38
5	A₁	1595	1526	1.17
6	A₁	1524	1458	2.94
7	A₁	1451	1388	11.53
8	A₁	1192	1140	0.01
9	A₁	1117	1069	0.05
10	A₁	1069	1023	0.89
11	A₁	992	949	5.32
12	A₁	828	792	0.51
13	A₁	552	528	0.18
14	A₂	980	938	0.00
15	A₂	936	895	0.00
16	A₂	888	850	0.00
17	A₂	780	747	0.00
18	A₂	587	561	0.00
19	A₂	296	283	0.00
20	B₁	926	886	7.86
21	B₁	756	724	117.76
22	B₁	728	696	0.01
23	B₁	362	346	3.17
24	B₁	233	223	14.22
25	B₂	3234	3094	1.60
26	B₂	3215	3076	27.86
27	B₂	3194	3056	0.03
28	B₂	1679	1606	0.45
29	B₂	1469	1405	4.39
30	B₂	1309	1252	5.46
31	B₂	1258	1204	12.71
32	B₂	1106	1058	2.53
33	B₂	1059	1013	0.58
34	B₂	882	843	0.72
35	B₂	658	629	0.83
36	B₂	424	406	4.49

Atom	y (Å)	z (Å)
C1	1.437	-0.617
C2	0.682	-1.839
C3	-0.682	-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	2.520	-0.645
H10	1.219	-2.780
H11	-1.219	-2.780
H12	-2.520	-0.645
H13	-1.440	2.797
H14	1.440	2.797

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4361	2.4462	2.8731	3.3885	2.7605	1.3510	2.4346	1.0835	2.1742	3.4252	3.9563	4.4635	3.4134
C2	1.4361		1.3649	2.4462	4.1046	3.8747	2.3638	2.7452	2.1910	1.0833	2.1216	3.4174	5.0981	4.6969
C3	2.4462	1.3649		1.4361	3.8747	4.1046	2.7452	2.3638	3.4174	2.1216	1.0833	2.1910	4.6969	5.0981
C4	2.8731	2.4462	1.4361		2.7605	3.3885	2.4346	1.3510	3.9563	3.4252	2.1742	1.0835	3.4134	4.4635
C5	3.3885	4.1046	3.8747	2.7605		1.3441	2.0504	1.5117	4.1683	5.1738	4.8467	3.2559	1.0807	2.2445
C6	2.7605	3.8747	4.1046	3.3885	1.3441		1.5117	2.0504	3.2559	4.8467	5.1738	4.1683	2.2445	1.0807
C7	1.3510	2.3638	2.7452	2.4346	2.0504	1.5117		1.4278	2.1516	3.3431	3.8285	3.4387	3.1304	2.3850
C8	2.4346	2.7452	2.3638	1.3510	1.5117	2.0504	1.4278		3.4387	3.8285	3.3431	2.1516	2.3850	3.1304
H9	1.0835	2.1910	3.4174	3.9563	4.1683	3.2559	2.1516	3.4387		2.4998	4.3053	5.0394	5.2461	3.6072
H10	2.1742	1.0833	2.1216	3.4252	5.1738	4.8467	3.3431	3.8285	2.4998		2.4382	4.3053	6.1779	5.5810
H11	3.4252	2.1216	1.0833	2.1742	4.8467	5.1738	3.8285	3.3431	4.3053	2.4382		2.4998	5.5810	6.1779
H12	3.9563	3.4174	2.1910	1.0835	3.2559	4.1683	3.4387	2.1516	5.0394	4.3053	2.4998		3.6072	5.2461
H13	4.4635	5.0981	4.6969	3.4134	1.0807	2.2445	3.1304	2.3850	5.2461	6.1779	5.5810	3.6072		2.8792
H14	3.4134	4.6969	5.0981	4.4635	2.2445	1.0807	2.3850	3.1304	3.6072	5.5810	6.1779	5.2461	2.8792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.676	C1	C2	H10	118.631
C1	C7	C6	149.247	C1	C7	N8	122.338
C2	C1	C7	115.986	C2	C1	H9	120.174
C2	C3	C4	121.676	C2	C3	H11	119.693
C3	C2	H10	119.693	C3	C4	N8	115.986
C3	C4	H12	120.174	C4	C3	H11	118.631
C4	N8	C5	149.247	C4	N8	C7	122.338
C5	C6	C7	91.586	C5	C6	H14	135.252
C5	N8	C7	88.414	C6	C5	N8	91.586
C6	C5	H13	135.252	C6	C7	N8	88.414
C7	C1	H9	123.840	C7	C6	H14	133.162
N8	C4	H12	123.840	N8	C5	H13	133.162

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	-0.097
2	C	-0.113
3	C	-0.113
4	C	-0.097
5	C	-0.088
6	C	-0.088
7	C	-0.002
8	C	-0.002
9	H	0.098
10	H	0.104
11	H	0.104
12	H	0.098
13	H	0.098
14	H	0.098

<r²>	219.267
(<r²>)^1/2	14.808

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)