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	hartrees
Energy at 0K	-308.022040
Energy at 298.15K	-308.027410
HF Energy	-308.022040
Nuclear repulsion energy	311.098637

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3129	18.84
2	A₁	3123	3091	23.12
3	A₁	3106	3074	10.47
4	A₁	1661	1644	3.04
5	A₁	1526	1511	1.46
6	A₁	1477	1461	1.48
7	A₁	1403	1388	9.17
8	A₁	1159	1146	0.00
9	A₁	1079	1068	0.02
10	A₁	1032	1021	1.43
11	A₁	968	958	4.03
12	A₁	799	790	0.20
13	A₁	535	529	0.16
14	A₂	908	899	0.00
15	A₂	857	848	0.00
16	A₂	825	816	0.00
17	A₂	750	742	0.00
18	A₂	562	556	0.00
19	A₂	284	281	0.00
20	B₁	861	852	7.38
21	B₁	710	703	111.82
22	B₁	680	673	4.09
23	B₁	346	342	2.39
24	B₁	218	216	13.30
25	B₂	3131	3099	5.87
26	B₂	3114	3082	45.09
27	B₂	3095	3063	0.13
28	B₂	1604	1588	0.15
29	B₂	1421	1406	3.76
30	B₂	1266	1253	3.81
31	B₂	1212	1199	14.20
32	B₂	1072	1061	1.97
33	B₂	1021	1010	0.87
34	B₂	847	838	0.37
35	B₂	636	629	0.94
36	B₂	408	404	4.18

Atom	y (Å)	z (Å)
C1	1.447	-0.622
C2	0.689	-1.853
C3	-0.689	-1.853
C4	-1.447	-0.622
C5	-0.679	2.050
C6	0.679	2.050
C7	0.720	0.532
C8	-0.720	0.532
H9	2.541	-0.653
H10	1.232	-2.803
H11	-1.232	-2.803
H12	-2.541	-0.653
H13	-1.455	2.817
H14	1.455	2.817

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4455	2.4650	2.8940	3.4149	2.7802	1.3634	2.4554	1.0944	2.1909	3.4540	3.9880	4.5002	3.4394
C2	1.4455		1.3775	2.4650	4.1356	3.9028	2.3846	2.7697	2.2068	1.0940	2.1426	3.4454	5.1387	4.7325
C3	2.4650	1.3775		1.4455	3.9028	4.1356	2.7697	2.3846	3.4454	2.1426	1.0940	2.2068	4.7325	5.1387
C4	2.8940	2.4650	1.4455		2.7802	3.4149	2.4554	1.3634	3.9880	3.4540	2.1909	1.0944	3.4394	4.5002
C5	3.4149	4.1356	3.9028	2.7802		1.3587	2.0652	1.5189	4.2043	5.2153	4.8838	3.2820	1.0912	2.2683
C6	2.7802	3.9028	4.1356	3.4149	1.3587		1.5189	2.0652	3.2820	4.8838	5.2153	4.2043	2.2683	1.0912
C7	1.3634	2.3846	2.7697	2.4554	2.0652	1.5189		1.4409	2.1719	3.3731	3.8636	3.4698	3.1556	2.4008
C8	2.4554	2.7697	2.3846	1.3634	1.5189	2.0652	1.4409		3.4698	3.8636	3.3731	2.1719	2.4008	3.1556
H9	1.0944	2.2068	3.4454	3.9880	4.2043	3.2820	2.1719	3.4698		2.5167	4.3422	5.0818	5.2926	3.6361
H10	2.1909	1.0940	2.1426	3.4540	5.2153	4.8838	3.3731	3.8636	2.5167		2.4639	4.3422	6.2291	5.6241
H11	3.4540	2.1426	1.0940	2.1909	4.8838	5.2153	3.8636	3.3731	4.3422	2.4639		2.5167	5.6241	6.2291
H12	3.9880	3.4454	2.2068	1.0944	3.2820	4.2043	3.4698	2.1719	5.0818	4.3422	2.5167		3.6361	5.2926
H13	4.5002	5.1387	4.7325	3.4394	1.0912	2.2683	3.1556	2.4008	5.2926	6.2291	5.6241	3.6361		2.9104
H14	3.4394	4.7325	5.1387	4.5002	2.2683	1.0912	2.4008	3.1556	3.6361	5.6241	6.2291	5.2926	2.9104

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.637	C1	C2	H10	118.595
C1	C7	C6	149.350	C1	C7	N8	122.200
C2	C1	C7	116.164	C2	C1	H9	120.022
C2	C3	C4	121.637	C2	C3	H11	119.768
C3	C2	H10	119.768	C3	C4	N8	116.164
C3	C4	H12	120.022	C4	C3	H11	118.595
C4	N8	C5	149.350	C4	N8	C7	122.200
C5	C6	C7	91.550	C5	C6	H14	135.319
C5	N8	C7	88.450	C6	C5	N8	91.550
C6	C5	H13	135.319	C6	C7	N8	88.450
C7	C1	H9	123.814	C7	C6	H14	133.131
N8	C4	H12	123.814	N8	C5	H13	133.131

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/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	-0.236
2	C	-0.197
3	C	-0.197
4	C	-0.236
5	C	-0.206
6	C	-0.206
7	C	0.074
8	C	0.074
9	H	0.188
10	H	0.187
11	H	0.187
12	H	0.188
13	H	0.191
14	H	0.191

<r²>	222.332
(<r²>)^1/2	14.911

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)