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	hartrees
Energy at 0K	-308.073405
Energy at 298.15K	-308.079043
HF Energy	-308.073405
Nuclear repulsion energy	313.295562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3128	14.87
2	A₁	3218	3088	19.20
3	A₁	3201	3072	11.91
4	A₁	1730	1660	3.61
5	A₁	1598	1533	1.04
6	A₁	1528	1466	2.71
7	A₁	1454	1396	11.55
8	A₁	1194	1146	0.00
9	A₁	1119	1074	0.02
10	A₁	1070	1027	1.13
11	A₁	994	954	5.08
12	A₁	829	795	0.45
13	A₁	552	530	0.17
14	A₂	961	922	0.00
15	A₂	913	876	0.00
16	A₂	876	841	0.00
17	A₂	781	749	0.00
18	A₂	585	561	0.00
19	A₂	296	284	0.00
20	B₁	909	872	8.70
21	B₁	747	717	124.04
22	B₁	717	688	1.58
23	B₁	361	347	2.80
24	B₁	231	222	14.51
25	B₂	3228	3098	3.87
26	B₂	3210	3080	39.52
27	B₂	3189	3060	0.00
28	B₂	1679	1611	0.40
29	B₂	1473	1413	4.40
30	B₂	1313	1260	5.31
31	B₂	1260	1209	13.20
32	B₂	1107	1062	2.32
33	B₂	1059	1017	0.58
34	B₂	881	846	0.65
35	B₂	657	631	0.85
36	B₂	424	407	4.49

Atom	y (Å)	z (Å)
C1	1.436	-0.617
C2	0.683	-1.840
C3	-0.683	-1.840
C4	-1.436	-0.617
C5	-0.672	2.036
C6	0.672	2.036
C7	0.714	0.526
C8	-0.714	0.526
H9	2.522	-0.646
H10	1.220	-2.783
H11	-1.220	-2.783
H12	-2.522	-0.646
H13	-1.441	2.799
H14	1.441	2.799

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4366	2.4468	2.8729	3.3891	2.7610	1.3519	2.4353	1.0856	2.1764	3.4277	3.9582	4.4664	3.4160
C2	1.4366		1.3655	2.4468	4.1062	3.8761	2.3658	2.7473	2.1925	1.0853	2.1239	3.4196	5.1020	4.7005
C3	2.4468	1.3655		1.4366	3.8761	4.1062	2.7473	2.3658	3.4196	2.1239	1.0853	2.1925	4.7005	5.1020
C4	2.8729	2.4468	1.4366		2.7610	3.3891	2.4353	1.3519	3.9582	3.4277	2.1764	1.0856	3.4160	4.4664
C5	3.3891	4.1062	3.8761	2.7610		1.3446	2.0503	1.5111	4.1707	5.1772	4.8499	3.2579	1.0830	2.2468
C6	2.7610	3.8761	4.1062	3.3891	1.3446		1.5111	2.0503	3.2579	4.8499	5.1772	4.1707	2.2468	1.0830
C7	1.3519	2.3658	2.7473	2.4353	2.0503	1.5111		1.4282	2.1541	3.3469	3.8325	3.4413	3.1325	2.3867
C8	2.4353	2.7473	2.3658	1.3519	1.5111	2.0503	1.4282		3.4413	3.8325	3.3469	2.1541	2.3867	3.1325
H9	1.0856	2.1925	3.4196	3.9582	4.1707	3.2579	2.1541	3.4413		2.5017	4.3092	5.0433	5.2507	3.6105
H10	2.1764	1.0853	2.1239	3.4277	5.1772	4.8499	3.3469	3.8325	2.5017		2.4410	4.3092	6.1837	5.5860
H11	3.4277	2.1239	1.0853	2.1764	4.8499	5.1772	3.8325	3.3469	4.3092	2.4410		2.5017	5.5860	6.1837
H12	3.9582	3.4196	2.1925	1.0856	3.2579	4.1707	3.4413	2.1541	5.0433	4.3092	2.5017		3.6105	5.2507
H13	4.4664	5.1020	4.7005	3.4160	1.0830	2.2468	3.1325	2.3867	5.2507	6.1837	5.5860	3.6105		2.8820
H14	3.4160	4.7005	5.1020	4.4664	2.2468	1.0830	2.3867	3.1325	3.6105	5.5860	6.1837	5.2507	2.8820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.646	C1	C2	H10	118.653
C1	C7	C6	149.284	C1	C7	N8	122.300
C2	C1	C7	116.054	C2	C1	H9	120.119
C2	C3	C4	121.646	C2	C3	H11	119.701
C3	C2	H10	119.701	C3	C4	N8	116.054
C3	C4	H12	120.119	C4	C3	H11	118.653
C4	N8	C5	149.284	C4	N8	C7	122.300
C5	C6	C7	91.584	C5	C6	H14	135.219
C5	N8	C7	88.416	C6	C5	N8	91.584
C6	C5	H13	135.219	C6	C7	N8	88.416
C7	C1	H9	123.827	C7	C6	H14	133.197
N8	C4	H12	123.827	N8	C5	H13	133.197

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HSEh1PBE/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	-0.249
2	C	-0.213
3	C	-0.213
4	C	-0.249
5	C	-0.218
6	C	-0.218
7	C	0.063
8	C	0.063
9	H	0.205
10	H	0.203
11	H	0.203
12	H	0.205
13	H	0.209
14	H	0.209

<r²>	219.481
(<r²>)^1/2	14.815

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)