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	hartrees
Energy at 0K	-306.257898
Energy at 298.15K	-306.263344
HF Energy	-306.257898
Nuclear repulsion energy	308.999115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3217	3068	10.24
2	A₁	3152	3005	7.93
3	A₁	3134	2988	10.34
4	A₁	1646	1569	2.12
5	A₁	1491	1422	0.79
6	A₁	1450	1383	0.00
7	A₁	1401	1336	14.26
8	A₁	1199	1143	0.00
9	A₁	1057	1008	0.89
10	A₁	1044	995	0.18
11	A₁	954	910	2.17
12	A₁	781	745	0.09
13	A₁	539	514	0.04
14	A₂	953	909	0.00
15	A₂	893	852	0.00
16	A₂	858	818	0.00
17	A₂	760	725	0.00
18	A₂	574	547	0.00
19	A₂	291	278	0.00
20	B₁	898	856	9.67
21	B₁	731	697	133.72
22	B₁	702	669	1.63
23	B₁	358	342	3.48
24	B₁	219	209	14.84
25	B₂	3184	3036	0.44
26	B₂	3145	2998	19.48
27	B₂	3120	2975	0.21
28	B₂	1594	1520	0.03
29	B₂	1434	1368	6.95
30	B₂	1295	1235	0.50
31	B₂	1220	1163	14.92
32	B₂	1077	1027	1.77
33	B₂	1035	987	1.80
34	B₂	844	804	0.00
35	B₂	654	623	0.51
36	B₂	392	374	4.44

Atom	y (Å)	z (Å)
C1	1.455	-0.628
C2	0.692	-1.865
C3	-0.692	-1.865
C4	-1.455	-0.628
C5	-0.686	2.071
C6	0.686	2.071
C7	0.729	0.529
C8	-0.729	0.529
H9	2.547	-0.660
H10	1.236	-2.813
H11	-1.236	-2.813
H12	-2.547	-0.660
H13	-1.460	2.833
H14	1.460	2.833

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4532	2.4772	2.9094	3.4445	2.8064	1.3658	2.4707	1.0930	2.1964	3.4662	4.0021	4.5250	3.4614
C2	1.4532		1.3833	2.4772	4.1697	3.9357	2.3937	2.7831	2.2126	1.0936	2.1482	3.4559	5.1673	4.7605
C3	2.4772	1.3833		1.4532	3.9357	4.1697	2.7831	2.3937	3.4559	2.1482	1.0936	2.2126	4.7605	5.1673
C4	2.9094	2.4772	1.4532		2.8064	3.4445	2.4707	1.3658	4.0021	3.4662	2.1964	1.0930	3.4614	4.5250
C5	3.4445	4.1697	3.9357	2.8064		1.3710	2.0923	1.5428	4.2315	5.2486	4.9152	3.3047	1.0867	2.2768
C6	2.8064	3.9357	4.1697	3.4445	1.3710		1.5428	2.0923	3.3047	4.9152	5.2486	4.2315	2.2768	1.0867
C7	1.3658	2.3937	2.7831	2.4707	2.0923	1.5428		1.4570	2.1725	3.3804	3.8766	3.4846	3.1781	2.4179
C8	2.4707	2.7831	2.3937	1.3658	1.5428	2.0923	1.4570		3.4846	3.8766	3.3804	2.1725	2.4179	3.1781
H9	1.0930	2.2126	3.4559	4.0021	4.2315	3.3047	2.1725	3.4846		2.5218	4.3532	5.0945	5.3157	3.6583
H10	2.1964	1.0936	2.1482	3.4662	5.2486	4.9152	3.3804	3.8766	2.5218		2.4715	4.3532	6.2572	5.6512
H11	3.4662	2.1482	1.0936	2.1964	4.9152	5.2486	3.8766	3.3804	4.3532	2.4715		2.5218	5.6512	6.2572
H12	4.0021	3.4559	2.2126	1.0930	3.3047	4.2315	3.4846	2.1725	5.0945	4.3532	2.5218		3.6583	5.3157
H13	4.5250	5.1673	4.7605	3.4614	1.0867	2.2768	3.1781	2.4179	5.3157	6.2572	5.6512	3.6583		2.9196
H14	3.4614	4.7605	5.1673	4.5250	2.2768	1.0867	2.4179	3.1781	3.6583	5.6512	6.2572	5.3157	2.9196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.673	C1	C2	H10	118.492
C1	C7	C6	149.475	C1	C7	N8	122.122
C2	C1	C7	116.205	C2	C1	H9	120.020
C2	C3	C4	121.673	C2	C3	H11	119.835
C3	C2	H10	119.835	C3	C4	N8	116.205
C3	C4	H12	120.020	C4	C3	H11	118.492
C4	N8	C5	149.475	C4	N8	C7	122.122
C5	C6	C7	91.596	C5	C6	H14	135.438
C5	N8	C7	88.404	C6	C5	N8	91.596
C6	C5	H13	135.438	C6	C7	N8	88.404
C7	C1	H9	123.775	C7	C6	H14	132.966
N8	C4	H12	123.775	N8	C5	H13	132.966

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/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	-0.292
2	C	-0.191
3	C	-0.191
4	C	-0.292
5	C	-0.153
6	C	-0.153
7	C	0.051
8	C	0.051
9	H	0.195
10	H	0.197
11	H	0.197
12	H	0.195
13	H	0.193
14	H	0.193

<r²>	224.911
(<r²>)^1/2	14.997

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)