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	hartrees
Energy at 0K	-308.265405
Energy at 298.15K	-308.271052
HF Energy	-308.265405
Nuclear repulsion energy	311.895993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3252	3139	8.80
2	A₁	3215	3102	12.48
3	A₁	3199	3087	8.95
4	A₁	1724	1663	3.20
5	A₁	1587	1532	0.96
6	A₁	1525	1472	2.55
7	A₁	1438	1388	10.32
8	A₁	1177	1136	0.02
9	A₁	1112	1074	0.05
10	A₁	1048	1011	1.05
11	A₁	991	956	5.03
12	A₁	823	794	0.48
13	A₁	547	528	0.18
14	A₂	976	942	0.00
15	A₂	922	890	0.00
16	A₂	880	849	0.00
17	A₂	783	756	0.00
18	A₂	584	564	0.00
19	A₂	295	285	0.00
20	B₁	920	888	6.47
21	B₁	751	724	91.21
22	B₁	723	698	0.14
23	B₁	361	349	2.47
24	B₁	234	225	10.66
25	B₂	3221	3108	1.20
26	B₂	3207	3094	26.35
27	B₂	3186	3075	0.00
28	B₂	1672	1614	0.46
29	B₂	1455	1404	3.36
30	B₂	1289	1244	5.70
31	B₂	1239	1196	12.76
32	B₂	1096	1057	2.11
33	B₂	1045	1008	0.57
34	B₂	871	841	0.69
35	B₂	651	628	0.88
36	B₂	420	405	4.21

Atom	y (Å)	z (Å)
C1	1.444	-0.620
C2	0.687	-1.848
C3	-0.687	-1.848
C4	-1.444	-0.620
C5	-0.677	2.045
C6	0.677	2.045
C7	0.717	0.529
C8	-0.717	0.529
H9	2.536	-0.649
H10	1.228	-2.796
H11	-1.228	-2.796
H12	-2.536	-0.649
H13	-1.452	2.812
H14	1.452	2.812

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4422	2.4585	2.8875	3.4056	2.7734	1.3593	2.4473	1.0926	2.1866	3.4458	3.9799	4.4908	3.4326
C2	1.4422		1.3730	2.4585	4.1242	3.8925	2.3763	2.7598	2.2037	1.0923	2.1367	3.4381	5.1271	4.7224
C3	2.4585	1.3730		1.4422	3.8925	4.1242	2.7598	2.3763	3.4381	2.1367	1.0923	2.2037	4.7224	5.1271
C4	2.8875	2.4585	1.4422		2.7734	3.4056	2.4473	1.3593	3.9799	3.4458	2.1866	1.0926	3.4326	4.4908
C5	3.4056	4.1242	3.8925	2.7734		1.3530	2.0595	1.5169	4.1928	5.2022	4.8724	3.2737	1.0909	2.2624
C6	2.7734	3.8925	4.1242	3.4056	1.3530		1.5169	2.0595	3.2737	4.8724	5.2022	4.1928	2.2624	1.0909
C7	1.3593	2.3763	2.7598	2.4473	2.0595	1.5169		1.4343	2.1670	3.3638	3.8520	3.4599	3.1496	2.3991
C8	2.4473	2.7598	2.3763	1.3593	1.5169	2.0595	1.4343		3.4599	3.8520	3.3638	2.1670	2.3991	3.1496
H9	1.0926	2.2037	3.4381	3.9799	4.1928	3.2737	2.1670	3.4599		2.5138	4.3333	5.0720	5.2808	3.6276
H10	2.1866	1.0923	2.1367	3.4458	5.2022	4.8724	3.3638	3.8520	2.5138		2.4562	4.3333	6.2159	5.6130
H11	3.4458	2.1367	1.0923	2.1866	4.8724	5.2022	3.8520	3.3638	4.3333	2.4562		2.5138	5.6130	6.2159
H12	3.9799	3.4381	2.2037	1.0926	3.2737	4.1928	3.4599	2.1670	5.0720	4.3333	2.5138		3.6276	5.2808
H13	4.4908	5.1271	4.7224	3.4326	1.0909	2.2624	3.1496	2.3991	5.2808	6.2159	5.6130	3.6276		2.9035
H14	3.4326	4.7224	5.1271	4.4908	2.2624	1.0909	2.3991	3.1496	3.6276	5.6130	6.2159	5.2808	2.9035

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.675	C1	C2	H10	118.601
C1	C7	C6	149.223	C1	C7	N8	122.313
C2	C1	C7	116.012	C2	C1	H9	120.145
C2	C3	C4	121.675	C2	C3	H11	119.724
C3	C2	H10	119.724	C3	C4	N8	116.012
C3	C4	H12	120.145	C4	C3	H11	118.601
C4	N8	C5	149.223	C4	N8	C7	122.313
C5	C6	C7	91.536	C5	C6	H14	135.287
C5	N8	C7	88.464	C6	C5	N8	91.536
C6	C5	H13	135.287	C6	C7	N8	88.464
C7	C1	H9	123.843	C7	C6	H14	133.177
N8	C4	H12	123.843	N8	C5	H13	133.177

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3PW91/cc-pVDZ

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	-0.113
2	C	-0.001
3	C	-0.001
4	C	-0.113
5	C	-0.027
6	C	-0.027
7	C	0.136
8	C	0.136
9	H	-0.002
10	H	0.003
11	H	0.003
12	H	-0.002
13	H	0.003
14	H	0.003

<r²>	221.095
(<r²>)^1/2	14.869

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)