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	hartrees
Energy at 0K	-308.047173
Energy at 298.15K	-308.052812
HF Energy	-308.047173
Nuclear repulsion energy	313.288899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3125	14.09
2	A₁	3219	3086	17.98
3	A₁	3203	3070	11.76
4	A₁	1733	1661	3.56
5	A₁	1600	1534	1.00
6	A₁	1530	1467	2.74
7	A₁	1455	1395	11.69
8	A₁	1194	1144	0.00
9	A₁	1120	1074	0.03
10	A₁	1070	1026	1.12
11	A₁	995	954	5.22
12	A₁	829	795	0.48
13	A₁	552	529	0.16
14	A₂	962	922	0.00
15	A₂	914	876	0.00
16	A₂	877	840	0.00
17	A₂	781	748	0.00
18	A₂	585	561	0.00
19	A₂	295	283	0.00
20	B₁	909	872	8.49
21	B₁	748	717	124.14
22	B₁	717	687	1.42
23	B₁	361	346	2.84
24	B₁	231	222	14.58
25	B₂	3229	3095	3.55
26	B₂	3211	3078	37.53
27	B₂	3190	3058	0.01
28	B₂	1683	1613	0.43
29	B₂	1474	1412	4.39
30	B₂	1313	1258	5.46
31	B₂	1260	1208	13.15
32	B₂	1108	1062	2.31
33	B₂	1059	1015	0.60
34	B₂	882	845	0.66
35	B₂	657	630	0.87
36	B₂	424	407	4.48

Atom	y (Å)	z (Å)
C1	1.437	-0.617
C2	0.683	-1.840
C3	-0.683	-1.840
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	2.522	-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		1.4364	2.4468	2.8733	3.3893	2.7612	1.3518	2.4353	1.0858	2.1763	3.4278	3.9588	4.4668	3.4163
C2	1.4364		1.3655	2.4468	4.1059	3.8759	2.3653	2.7467	2.1927	1.0855	2.1239	3.4199	5.1020	4.7005
C3	2.4468	1.3655		1.4364	3.8759	4.1059	2.7467	2.3653	3.4199	2.1239	1.0855	2.1927	4.7005	5.1020
C4	2.8733	2.4468	1.4364		2.7612	3.3893	2.4353	1.3518	3.9588	3.4278	2.1763	1.0858	3.4163	4.4668
C5	3.3893	4.1059	3.8759	2.7612		1.3446	2.0505	1.5114	4.1711	5.1772	4.8499	3.2582	1.0832	2.2469
C6	2.7612	3.8759	4.1059	3.3893	1.3446		1.5114	2.0505	3.2582	4.8499	5.1772	4.1711	2.2469	1.0832
C7	1.3518	2.3653	2.7467	2.4353	2.0505	1.5114		1.4282	2.1543	3.3465	3.8321	3.4416	3.1329	2.3872
C8	2.4353	2.7467	2.3653	1.3518	1.5114	2.0505	1.4282		3.4416	3.8321	3.3465	2.1543	2.3872	3.1329
H9	1.0858	2.1927	3.4199	3.9588	4.1711	3.2582	2.1543	3.4416		2.5019	4.3094	5.0441	5.2513	3.6108
H10	2.1763	1.0855	2.1239	3.4278	5.1772	4.8499	3.3465	3.8321	2.5019		2.4408	4.3094	6.1839	5.5862
H11	3.4278	2.1239	1.0855	2.1763	4.8499	5.1772	3.8321	3.3465	4.3094	2.4408		2.5019	5.5862	6.1839
H12	3.9588	3.4199	2.1927	1.0858	3.2582	4.1711	3.4416	2.1543	5.0441	4.3094	2.5019		3.6108	5.2513
H13	4.4668	5.1020	4.7005	3.4163	1.0832	2.2469	3.1329	2.3872	5.2513	6.1839	5.5862	3.6108		2.8823
H14	3.4163	4.7005	5.1020	4.4668	2.2469	1.0832	2.3872	3.1329	3.6108	5.5862	6.1839	5.2513	2.8823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.660	C1	C2	H10	118.648
C1	C7	C6	149.271	C1	C7	N8	122.313
C2	C1	C7	116.027	C2	C1	H9	120.134
C2	C3	C4	121.660	C2	C3	H11	119.692
C3	C2	H10	119.692	C3	C4	N8	116.027
C3	C4	H12	120.134	C4	C3	H11	118.648
C4	N8	C5	149.271	C4	N8	C7	122.313
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	123.839	C7	C6	H14	133.196
N8	C4	H12	123.839	N8	C5	H13	133.196

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBE1PBE/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	-0.247
2	C	-0.214
3	C	-0.214
4	C	-0.247
5	C	-0.217
6	C	-0.217
7	C	0.061
8	C	0.061
9	H	0.205
10	H	0.203
11	H	0.203
12	H	0.205
13	H	0.208
14	H	0.208

<r²>	219.468
(<r²>)^1/2	14.814

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)