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	hartrees
Energy at 0K	-307.341331
Energy at 298.15K	-307.346337
HF Energy	-306.332283
Nuclear repulsion energy	311.991816

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3103	10.44
2	A₁	3245	3060	14.62
3	A₁	3231	3047	7.78
4	A₁	1721	1623	1.67
5	A₁	1564	1475	1.23
6	A₁	1539	1452	1.85
7	A₁	1470	1387	11.10
8	A₁	1218	1148	0.06
9	A₁	1143	1077	0.08
10	A₁	1089	1027	0.76
11	A₁	1015	957	2.68
12	A₁	827	780	0.35
13	A₁	551	519	0.04
14	A₂	866	817	0.00
15	A₂	853	804	0.00
16	A₂	761	718	0.00
17	A₂	501	472	0.00
18	A₂	324	306	0.00
19	A₂	279	263	0.00
20	B₁	831	783	4.39
21	B₁	730	689	76.97
22	B₁	660	622	38.45
23	B₁	328	309	0.15
24	B₁	205	193	9.81
25	B₂	3262	3076	1.64
26	B₂	3238	3054	24.79
27	B₂	3220	3036	0.05
28	B₂	1672	1577	0.58
29	B₂	1493	1408	4.37
30	B₂	1328	1252	3.38
31	B₂	1269	1197	15.86
32	B₂	1133	1068	0.90
33	B₂	1060	999	1.92
34	B₂	873	824	0.38
35	B₂	657	619	1.37
36	B₂	422	398	3.46

Atom	y (Å)	z (Å)
C1	1.449	-0.624
C2	0.691	-1.841
C3	-0.691	-1.841
C4	-1.449	-0.624
C5	-0.679	2.043
C6	0.679	2.043
C7	0.714	0.525
C8	-0.714	0.525
H9	2.536	-0.652
H10	1.228	-2.787
H11	-1.228	-2.787
H12	-2.536	-0.652
H13	-1.440	2.817
H14	1.440	2.817

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4334	2.4615	2.8972	3.4121	2.7762	1.3637	2.4492	1.0879	2.1737	3.4409	3.9848	4.4928	3.4408
C2	1.4334		1.3822	2.4615	4.1190	3.8844	2.3662	2.7520	2.1952	1.0873	2.1393	3.4395	5.1223	4.7176
C3	2.4615	1.3822		1.4334	3.8844	4.1190	2.7520	2.3662	3.4395	2.1393	1.0873	2.1952	4.7176	5.1223
C4	2.8972	2.4615	1.4334		2.7762	3.4121	2.4492	1.3637	3.9848	3.4409	2.1737	1.0879	3.4408	4.4928
C5	3.4121	4.1190	3.8844	2.7762		1.3583	2.0608	1.5187	4.1953	5.1928	4.8610	3.2728	1.0851	2.2562
C6	2.7762	3.8844	4.1190	3.4121	1.3583		1.5187	2.0608	3.2728	4.8610	5.1928	4.1953	2.2562	1.0851
C7	1.3637	2.3662	2.7520	2.4492	2.0608	1.5187		1.4285	2.1688	3.3512	3.8391	3.4568	3.1455	2.4040
C8	2.4492	2.7520	2.3662	1.3637	1.5187	2.0608	1.4285		3.4568	3.8391	3.3512	2.1688	2.4040	3.1455
H9	1.0879	2.1952	3.4395	3.9848	4.1953	3.2728	2.1688	3.4568		2.5039	4.3274	5.0723	5.2765	3.6373
H10	2.1737	1.0873	2.1393	3.4409	5.1928	4.8610	3.3512	3.8391	2.5039		2.4558	4.3274	6.2062	5.6073
H11	3.4409	2.1393	1.0873	2.1737	4.8610	5.1928	3.8391	3.3512	4.3274	2.4558		2.5039	5.6073	6.2062
H12	3.9848	3.4395	2.1952	1.0879	3.2728	4.1953	3.4568	2.1688	5.0723	4.3274	2.5039		3.6373	5.2765
H13	4.4928	5.1223	4.7176	3.4408	1.0851	2.2562	3.1455	2.4040	5.2765	6.2062	5.6073	3.6373		2.8808
H14	3.4408	4.7176	5.1223	4.4928	2.2562	1.0851	2.4040	3.1455	3.6373	5.6073	6.2062	5.2765	2.8808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.900	C1	C2	H10	118.516
C1	C7	C6	148.745	C1	C7	N8	122.579
C2	C1	C7	115.520	C2	C1	H9	120.453
C2	C3	C4	121.900	C2	C3	H11	119.583
C3	C2	H10	119.583	C3	C4	N8	115.520
C3	C4	H12	120.453	C4	C3	H11	118.516
C4	N8	C5	148.745	C4	N8	C7	122.579
C5	C6	C7	91.325	C5	C6	H14	134.548
C5	N8	C7	88.675	C6	C5	N8	91.325
C6	C5	H13	134.548	C6	C7	N8	88.675
C7	C1	H9	124.027	C7	C6	H14	134.128
N8	C4	H12	124.027	N8	C5	H13	134.128

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/6-31G*

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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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)