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	hartrees
Energy at 0K	-306.309176
Energy at 298.15K	-306.314930
HF Energy	-306.309176
Nuclear repulsion energy	311.510423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3316	3194	7.57
2	A₁	3245	3126	6.00
3	A₁	3228	3110	9.82
4	A₁	1715	1652	2.52
5	A₁	1564	1507	0.50
6	A₁	1503	1448	0.15
7	A₁	1456	1402	17.92
8	A₁	1238	1193	0.00
9	A₁	1098	1058	0.52
10	A₁	1083	1044	0.29
11	A₁	983	947	2.74
12	A₁	812	782	0.21
13	A₁	559	539	0.03
14	A₂	1015	978	0.00
15	A₂	954	919	0.00
16	A₂	913	879	0.00
17	A₂	798	769	0.00
18	A₂	600	578	0.00
19	A₂	305	293	0.00
20	B₁	955	920	11.34
21	B₁	774	745	148.80
22	B₁	742	715	0.91
23	B₁	378	364	4.60
24	B₁	234	226	16.13
25	B₂	3282	3161	0.03
26	B₂	3239	3120	15.03
27	B₂	3213	3095	0.27
28	B₂	1670	1609	0.12
29	B₂	1488	1433	8.27
30	B₂	1342	1293	0.73
31	B₂	1270	1223	15.22
32	B₂	1116	1075	2.22
33	B₂	1078	1038	1.46
34	B₂	880	848	0.04
35	B₂	679	654	0.46
36	B₂	409	394	4.81

Atom	y (Å)	z (Å)
C1	1.442	-0.623
C2	0.685	-1.850
C3	-0.685	-1.850
C4	-1.442	-0.623
C5	-0.678	2.056
C6	0.678	2.056
C7	0.721	0.522
C8	-0.721	0.522
H9	2.526	-0.652
H10	1.223	-2.791
H11	-1.223	-2.791
H12	-2.526	-0.652
H13	-1.444	2.814
H14	1.444	2.814

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4424	2.4561	2.8849	3.4165	2.7858	1.3527	2.4479	1.0836	2.1797	3.4364	3.9682	4.4882	3.4366
C2	1.4424		1.3699	2.4561	4.1373	3.9064	2.3723	2.7576	2.1962	1.0842	2.1277	3.4268	5.1272	4.7255
C3	2.4561	1.3699		1.4424	3.9064	4.1373	2.7576	2.3723	3.4268	2.1277	1.0842	2.1962	4.7255	5.1272
C4	2.8849	2.4561	1.4424		2.7858	3.4165	2.4479	1.3527	3.9682	3.4364	2.1797	1.0836	3.4366	4.4882
C5	3.4165	4.1373	3.9064	2.7858		1.3559	2.0766	1.5349	4.1951	5.2070	4.8781	3.2787	1.0778	2.2535
C6	2.7858	3.9064	4.1373	3.4165	1.3559		1.5349	2.0766	3.2787	4.8781	5.2070	4.1951	2.2535	1.0778
C7	1.3527	2.3723	2.7576	2.4479	2.0766	1.5349		1.4429	2.1526	3.3510	3.8417	3.4528	3.1535	2.4034
C8	2.4479	2.7576	2.3723	1.3527	1.5349	2.0766	1.4429		3.4528	3.8417	3.3510	2.1526	2.4034	3.1535
H9	1.0836	2.1962	3.4268	3.9682	4.1951	3.2787	2.1526	3.4528		2.5043	4.3162	5.0513	5.2703	3.6309
H10	2.1797	1.0842	2.1277	3.4364	5.2070	4.8781	3.3510	3.8417	2.5043		2.4465	4.3162	6.2077	5.6096
H11	3.4364	2.1277	1.0842	2.1797	4.8781	5.2070	3.8417	3.3510	4.3162	2.4465		2.5043	5.6096	6.2077
H12	3.9682	3.4268	2.1962	1.0836	3.2787	4.1951	3.4528	2.1526	5.0513	4.3162	2.5043		3.6309	5.2703
H13	4.4882	5.1272	4.7255	3.4366	1.0778	2.2535	3.1535	2.4034	5.2703	6.2077	5.6096	3.6309		2.8888
H14	3.4366	4.7255	5.1272	4.4882	2.2535	1.0778	2.4034	3.1535	3.6309	5.6096	6.2077	5.2703	2.8888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.680	C1	C2	H10	118.551
C1	C7	C6	149.415	C1	C7	N8	122.209
C2	C1	C7	116.111	C2	C1	H9	120.115
C2	C3	C4	121.680	C2	C3	H11	119.769
C3	C2	H10	119.769	C3	C4	N8	116.111
C3	C4	H12	120.115	C4	C3	H11	118.551
C4	N8	C5	149.415	C4	N8	C7	122.209
C5	C6	C7	91.624	C5	C6	H14	135.328
C5	N8	C7	88.376	C6	C5	N8	91.624
C6	C5	H13	135.328	C6	C7	N8	88.376
C7	C1	H9	123.774	C7	C6	H14	133.048
N8	C4	H12	123.774	N8	C5	H13	133.048

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HSEh1PBE/3-21G

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	-0.299
2	C	-0.213
3	C	-0.213
4	C	-0.299
5	C	-0.161
6	C	-0.161
7	C	0.019
8	C	0.019
9	H	0.218
10	H	0.218
11	H	0.218
12	H	0.218
13	H	0.219
14	H	0.219

<r²>	221.752
(<r²>)^1/2	14.891

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)