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	hartrees
Energy at 0K	-308.288540
Energy at 298.15K	-308.294153
HF Energy	-308.288540
Nuclear repulsion energy	313.112446

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3238	6.19
2	A₁	3216	3216	9.15
3	A₁	3202	3202	9.76
4	A₁	1738	1738	3.14
5	A₁	1611	1611	0.91
6	A₁	1522	1522	3.81
7	A₁	1455	1455	12.16
8	A₁	1199	1199	0.00
9	A₁	1114	1114	0.05
10	A₁	1066	1066	0.49
11	A₁	982	982	5.16
12	A₁	830	830	0.69
13	A₁	550	550	0.14
14	A₂	983	983	0.00
15	A₂	924	924	0.00
16	A₂	891	891	0.00
17	A₂	779	779	0.00
18	A₂	584	584	0.00
19	A₂	287	287	0.00
20	B₁	930	930	9.65
21	B₁	753	753	112.56
22	B₁	702	702	14.58
23	B₁	357	357	2.77
24	B₁	225	225	16.76
25	B₂	3210	3210	19.46
26	B₂	3208	3208	2.60
27	B₂	3189	3189	0.08
28	B₂	1692	1692	0.56
29	B₂	1475	1475	4.70
30	B₂	1314	1314	4.19
31	B₂	1258	1258	13.17
32	B₂	1106	1106	1.85
33	B₂	1056	1056	0.55
34	B₂	879	879	0.71
35	B₂	656	656	0.73
36	B₂	418	418	4.25

Atom	y (Å)	z (Å)
C1	1.437	-0.617
C2	0.682	-1.842
C3	-0.682	-1.842
C4	-1.437	-0.617
C5	-0.671	2.040
C6	0.671	2.040
C7	0.715	0.524
C8	-0.715	0.524
H9	2.521	-0.645
H10	1.219	-2.784
H11	-1.219	-2.784
H12	-2.521	-0.645
H13	-1.438	2.802
H14	1.438	2.802

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4396	2.4483	2.8747	3.3915	2.7652	1.3506	2.4360	1.0840	2.1781	3.4282	3.9585	4.4672	3.4185
C2	1.4396		1.3642	2.4483	4.1112	3.8823	2.3668	2.7482	2.1947	1.0839	2.1216	3.4198	5.1052	4.7052
C3	2.4483	1.3642		1.4396	3.8823	4.1112	2.7482	2.3668	3.4198	2.1216	1.0839	2.1947	4.7052	5.1052
C4	2.8747	2.4483	1.4396		2.7652	3.3915	2.4360	1.3506	3.9585	3.4282	2.1781	1.0840	3.4185	4.4672
C5	3.3915	4.1112	3.8823	2.7652		1.3412	2.0535	1.5164	4.1704	5.1808	4.8550	3.2604	1.0815	2.2422
C6	2.7652	3.8823	4.1112	3.3915	1.3412		1.5164	2.0535	3.2604	4.8550	5.1808	4.1704	2.2422	1.0815
C7	1.3506	2.3668	2.7482	2.4360	2.0535	1.5164		1.4297	2.1513	3.3464	3.8320	3.4404	3.1341	2.3896
C8	2.4360	2.7482	2.3668	1.3506	1.5164	2.0535	1.4297		3.4404	3.8320	3.3464	2.1513	2.3896	3.1341
H9	1.0840	2.1947	3.4198	3.9585	4.1704	3.2604	2.1513	3.4404		2.5045	4.3088	5.0420	5.2490	3.6123
H10	2.1781	1.0839	2.1216	3.4282	5.1808	4.8550	3.3464	3.8320	2.5045		2.4381	4.3088	6.1855	5.5899
H11	3.4282	2.1216	1.0839	2.1781	4.8550	5.1808	3.8320	3.3464	4.3088	2.4381		2.5045	5.5899	6.1855
H12	3.9585	3.4198	2.1947	1.0840	3.2604	4.1704	3.4404	2.1513	5.0420	4.3088	2.5045		3.6123	5.2490
H13	4.4672	5.1052	4.7052	3.4185	1.0815	2.2422	3.1341	2.3896	5.2490	6.1855	5.5899	3.6123		2.8765
H14	3.4185	4.7052	5.1052	4.4672	2.2422	1.0815	2.3896	3.1341	3.6123	5.5899	6.1855	5.2490	2.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.643	C1	C2	H10	118.663
C1	C7	C6	149.330	C1	C7	N8	122.341
C2	C1	C7	116.016	C2	C1	H9	120.182
C2	C3	C4	121.643	C2	C3	H11	119.694
C3	C2	H10	119.694	C3	C4	N8	116.016
C3	C4	H12	120.182	C4	C3	H11	118.663
C4	N8	C5	149.330	C4	N8	C7	122.341
C5	C6	C7	91.671	C5	C6	H14	135.221
C5	N8	C7	88.329	C6	C5	N8	91.671
C6	C5	H13	135.221	C6	C7	N8	88.329
C7	C1	H9	123.802	C7	C6	H14	133.108
N8	C4	H12	123.802	N8	C5	H13	133.108

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: M06-2X/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	-0.239
2	C	-0.233
3	C	-0.233
4	C	-0.239
5	C	-0.212
6	C	-0.212
7	C	0.009
8	C	0.009
9	H	0.226
10	H	0.220
11	H	0.220
12	H	0.226
13	H	0.229
14	H	0.229

<r²>	219.937
(<r²>)^1/2	14.830

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)