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	hartrees
Energy at 0K	-306.516181
Energy at 298.15K	-306.521924
HF Energy	-306.516181
Nuclear repulsion energy	311.062426

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3111	3.07
2	A₁	3228	3095	4.24
3	A₁	3213	3080	5.66
4	A₁	1723	1652	2.09
5	A₁	1578	1512	0.39
6	A₁	1496	1434	0.24
7	A₁	1453	1393	18.99
8	A₁	1239	1188	0.02
9	A₁	1093	1048	0.11
10	A₁	1072	1028	0.07
11	A₁	964	924	2.27
12	A₁	813	779	0.23
13	A₁	556	533	0.02
14	A₂	1044	1001	0.00
15	A₂	966	926	0.00
16	A₂	937	898	0.00
17	A₂	806	773	0.00
18	A₂	602	577	0.00
19	A₂	295	283	0.00
20	B₁	986	945	12.79
21	B₁	784	752	123.00
22	B₁	731	700	18.75
23	B₁	378	362	4.84
24	B₁	230	220	17.76
25	B₂	3221	3088	7.35
26	B₂	3212	3079	0.37
27	B₂	3200	3068	0.12
28	B₂	1682	1613	0.23
29	B₂	1487	1426	8.48
30	B₂	1344	1289	0.37
31	B₂	1260	1208	14.42
32	B₂	1111	1065	1.81
33	B₂	1074	1030	1.56
34	B₂	880	844	0.04
35	B₂	680	652	0.37
36	B₂	403	386	4.50

Atom	y (Å)	z (Å)
C1	1.445	-0.623
C2	0.685	-1.854
C3	-0.685	-1.854
C4	-1.445	-0.623
C5	-0.677	2.062
C6	0.677	2.062
C7	0.723	0.521
C8	-0.723	0.521
H9	2.527	-0.652
H10	1.223	-2.795
H11	-1.223	-2.795
H12	-2.527	-0.652
H13	-1.443	2.818
H14	1.443	2.818

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4470	2.4603	2.8900	3.4220	2.7924	1.3524	2.4514	1.0826	2.1828	3.4401	3.9724	4.4924	3.4413
C2	1.4470		1.3699	2.4603	4.1460	3.9160	2.3753	2.7611	2.2000	1.0834	2.1272	3.4299	5.1342	4.7336
C3	2.4603	1.3699		1.4470	3.9160	4.1460	2.7611	2.3753	3.4299	2.1272	1.0834	2.2000	4.7336	5.1342
C4	2.8900	2.4603	1.4470		2.7924	3.4220	2.4514	1.3524	3.9724	3.4401	2.1828	1.0826	3.4413	4.4924
C5	3.4220	4.1460	3.9160	2.7924		1.3538	2.0821	1.5417	4.1988	5.2147	4.8868	3.2844	1.0765	2.2506
C6	2.7924	3.9160	4.1460	3.4220	1.3538		1.5417	2.0821	3.2844	4.8868	5.2147	4.1988	2.2506	1.0765
C7	1.3524	2.3753	2.7611	2.4514	2.0821	1.5417		1.4465	2.1516	3.3527	3.8444	3.4556	3.1576	2.4075
C8	2.4514	2.7611	2.3753	1.3524	1.5417	2.0821	1.4465		3.4556	3.8444	3.3527	2.1516	2.4075	3.1576
H9	1.0826	2.2000	3.4299	3.9724	4.1988	3.2844	2.1516	3.4556		2.5083	4.3194	5.0545	5.2728	3.6356
H10	2.1828	1.0834	2.1272	3.4401	5.2147	4.8868	3.3527	3.8444	2.5083		2.4464	4.3194	6.2137	5.6170
H11	3.4401	2.1272	1.0834	2.1828	4.8868	5.2147	3.8444	3.3527	4.3194	2.4464		2.5083	5.6170	6.2137
H12	3.9724	3.4299	2.2000	1.0826	3.2844	4.1988	3.4556	2.1516	5.0545	4.3194	2.5083		3.6356	5.2728
H13	4.4924	5.1342	4.7336	3.4413	1.0765	2.2506	3.1576	2.4075	5.2728	6.2137	5.6170	3.6356		2.8855
H14	3.4413	4.7336	5.1342	4.4924	2.2506	1.0765	2.4075	3.1576	3.6356	5.6170	6.2137	5.2728	2.8855

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.686	C1	C2	H10	118.524
C1	C7	C6	149.471	C1	C7	N8	122.253
C2	C1	C7	116.061	C2	C1	H9	120.159
C2	C3	C4	121.686	C2	C3	H11	119.790
C3	C2	H10	119.790	C3	C4	N8	116.061
C3	C4	H12	120.159	C4	C3	H11	118.524
C4	N8	C5	149.471	C4	N8	C7	122.253
C5	C6	C7	91.724	C5	C6	H14	135.351
C5	N8	C7	88.276	C6	C5	N8	91.724
C6	C5	H13	135.351	C6	C7	N8	88.276
C7	C1	H9	123.780	C7	C6	H14	132.925
N8	C4	H12	123.780	N8	C5	H13	132.925

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: M06-2X/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	-0.272
2	C	-0.205
3	C	-0.205
4	C	-0.272
5	C	-0.146
6	C	-0.146
7	C	-0.009
8	C	-0.009
9	H	0.211
10	H	0.209
11	H	0.209
12	H	0.211
13	H	0.212
14	H	0.212

<r²>	222.582
(<r²>)^1/2	14.919

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)