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	hartrees
Energy at 0K	-308.466894
Energy at 298.15K	-308.472571
HF Energy	-308.466894
Nuclear repulsion energy	313.151853

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3128	10.02
2	A₁	3193	3087	15.71
3	A₁	3177	3071	8.79
4	A₁	1697	1640	3.13
5	A₁	1571	1519	2.19
6	A₁	1491	1441	2.85
7	A₁	1443	1395	9.72
8	A₁	1191	1151	0.02
9	A₁	1099	1062	0.13
10	A₁	1069	1033	0.38
11	A₁	974	941	4.86
12	A₁	816	788	0.50
13	A₁	549	531	0.27
14	A₂	976	944	0.00
15	A₂	925	894	0.00
16	A₂	886	856	0.00
17	A₂	785	759	0.00
18	A₂	589	569	0.00
19	A₂	299	289	0.00
20	B₁	923	892	8.37
21	B₁	752	727	103.75
22	B₁	720	696	1.91
23	B₁	365	353	2.62
24	B₁	231	223	11.57
25	B₂	3207	3100	2.15
26	B₂	3185	3079	31.43
27	B₂	3166	3060	0.01
28	B₂	1648	1593	0.19
29	B₂	1462	1413	4.20
30	B₂	1311	1267	3.04
31	B₂	1260	1218	13.18
32	B₂	1094	1058	2.74
33	B₂	1057	1022	0.55
34	B₂	874	845	0.40
35	B₂	659	637	0.68
36	B₂	419	405	4.03

Atom	y (Å)	z (Å)
C1	1.437	-0.617
C2	0.683	-1.842
C3	-0.683	-1.842
C4	-1.437	-0.617
C5	-0.673	2.039
C6	0.673	2.039
C7	0.715	0.525
C8	-0.715	0.525
H9	2.519	-0.646
H10	1.219	-2.782
H11	-1.219	-2.782
H12	-2.519	-0.646
H13	-1.438	2.800
H14	1.438	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4381	2.4479	2.8738	3.3922	2.7643	1.3510	2.4364	1.0823	2.1752	3.4261	3.9558	4.4654	3.4169
C2	1.4381		1.3655	2.4479	4.1109	3.8811	2.3669	2.7488	2.1911	1.0820	2.1213	3.4176	5.1030	4.7025
C3	2.4479	1.3655		1.4381	3.8811	4.1109	2.7488	2.3669	3.4176	2.1213	1.0820	2.1911	4.7025	5.1030
C4	2.8738	2.4479	1.4381		2.7643	3.3922	2.4364	1.3510	3.9558	3.4261	2.1752	1.0823	3.4169	4.4654
C5	3.3922	4.1109	3.8811	2.7643		1.3451	2.0541	1.5150	4.1708	5.1787	4.8517	3.2588	1.0788	2.2432
C6	2.7643	3.8811	4.1109	3.3922	1.3451		1.5150	2.0541	3.2588	4.8517	5.1787	4.1708	2.2432	1.0788
C7	1.3510	2.3669	2.7488	2.4364	2.0541	1.5150		1.4305	2.1504	3.3446	3.8307	3.4395	3.1322	2.3868
C8	2.4364	2.7488	2.3669	1.3510	1.5150	2.0541	1.4305		3.4395	3.8307	3.3446	2.1504	2.3868	3.1322
H9	1.0823	2.1911	3.4176	3.9558	4.1708	3.2588	2.1504	3.4395		2.4999	4.3049	5.0376	5.2467	3.6113
H10	2.1752	1.0820	2.1213	3.4261	5.1787	4.8517	3.3446	3.8307	2.4999		2.4382	4.3049	6.1814	5.5855
H11	3.4261	2.1213	1.0820	2.1752	4.8517	5.1787	3.8307	3.3446	4.3049	2.4382		2.4999	5.5855	6.1814
H12	3.9558	3.4176	2.1911	1.0823	3.2588	4.1708	3.4395	2.1504	5.0376	4.3049	2.4999		3.6113	5.2467
H13	4.4654	5.1030	4.7025	3.4169	1.0788	2.2432	3.1322	2.3868	5.2467	6.1814	5.5855	3.6113		2.8758
H14	3.4169	4.7025	5.1030	4.4654	2.2432	1.0788	2.3868	3.1322	3.6113	5.5855	6.1814	5.2467	2.8758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.626	C1	C2	H10	118.660
C1	C7	C6	149.330	C1	C7	N8	122.285
C2	C1	C7	116.089	C2	C1	H9	120.100
C2	C3	C4	121.626	C2	C3	H11	119.714
C3	C2	H10	119.714	C3	C4	N8	116.089
C3	C4	H12	120.100	C4	C3	H11	118.660
C4	N8	C5	149.330	C4	N8	C7	122.285
C5	C6	C7	91.615	C5	C6	H14	135.187
C5	N8	C7	88.385	C6	C5	N8	91.615
C6	C5	H13	135.187	C6	C7	N8	88.385
C7	C1	H9	123.811	C7	C6	H14	133.199
N8	C4	H12	123.811	N8	C5	H13	133.199

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/cc-pVTZ

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	-0.152
2	C	-0.109
3	C	-0.109
4	C	-0.152
5	C	-0.154
6	C	-0.154
7	C	0.085
8	C	0.085
9	H	0.103
10	H	0.106
11	H	0.106
12	H	0.103
13	H	0.122
14	H	0.122

<r²>	220.127
(<r²>)^1/2	14.837

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)