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	hartrees
Energy at 0K	-48.628400
Energy at 298.15K	-48.634126
HF Energy	-48.628400
Nuclear repulsion energy	151.059107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3146	22.95
2	A₁	3178	3097	24.94
3	A₁	3157	3076	23.70
4	A₁	1677	1634	0.91
5	A₁	1521	1482	4.96
6	A₁	1481	1443	4.50
7	A₁	1429	1392	13.51
8	A₁	1194	1163	0.01
9	A₁	1090	1063	0.00
10	A₁	1067	1040	1.30
11	A₁	964	940	4.53
12	A₁	797	777	0.04
13	A₁	541	528	0.06
14	A₂	980	955	0.00
15	A₂	936	912	0.00
16	A₂	893	870	0.00
17	A₂	793	773	0.00
18	A₂	576	561	0.00
19	A₂	303	295	0.00
20	B₁	943	919	18.02
21	B₁	782	762	159.44
22	B₁	747	728	0.05
23	B₁	383	373	4.44
24	B₁	244	238	12.05
25	B₂	3192	3110	3.23
26	B₂	3169	3088	57.75
27	B₂	3140	3060	0.35
28	B₂	1628	1587	0.44
29	B₂	1447	1411	4.89
30	B₂	1303	1270	2.32
31	B₂	1247	1215	12.14
32	B₂	1089	1061	2.15
33	B₂	1043	1016	0.67
34	B₂	867	845	0.52
35	B₂	654	638	0.73
36	B₂	410	399	4.69

Atom	y (Å)	z (Å)
C1	1.464	-0.629
C2	0.697	-1.876
C3	-0.697	-1.876
C4	-1.464	-0.629
C5	-0.688	2.077
C6	0.688	2.077
C7	0.730	0.534
C8	-0.730	0.534
H9	2.551	-0.660
H10	1.239	-2.820
H11	-1.239	-2.820
H12	-2.551	-0.660
H13	-1.458	2.840
H14	1.458	2.840

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4634	2.4940	2.9270	3.4576	2.8156	1.3753	2.4827	1.0884	2.2022	3.4788	4.0151	4.5357	3.4695
C2	1.4634		1.3933	2.4940	4.1886	3.9531	2.4098	2.8002	2.2179	1.0889	2.1536	3.4683	5.1848	4.7770
C3	2.4940	1.3933		1.4634	3.9531	4.1886	2.8002	2.4098	3.4683	2.1536	1.0889	2.2179	4.7770	5.1848
C4	2.9270	2.4940	1.4634		2.8156	3.4576	2.4827	1.3753	4.0151	3.4788	2.2022	1.0884	3.4695	4.5357
C5	3.4576	4.1886	3.9531	2.8156		1.3759	2.0958	1.5441	4.2409	5.2628	4.9283	3.3112	1.0839	2.2774
C6	2.8156	3.9531	4.1886	3.4576	1.3759		1.5441	2.0958	3.3112	4.9283	5.2628	4.2409	2.2774	1.0839
C7	1.3753	2.4098	2.8002	2.4827	2.0958	1.5441		1.4597	2.1778	3.3923	3.8890	3.4916	3.1789	2.4185
C8	2.4827	2.8002	2.4098	1.3753	1.5441	2.0958	1.4597		3.4916	3.8890	3.3923	2.1778	2.4185	3.1789
H9	1.0884	2.2179	3.4683	4.0151	4.2409	3.3112	2.1778	3.4916		2.5279	4.3628	5.1030	5.3221	3.6667
H10	2.2022	1.0889	2.1536	3.4788	5.2628	4.9283	3.3923	3.8890	2.5279		2.4777	4.3628	6.2698	5.6645
H11	3.4788	2.1536	1.0889	2.2022	4.9283	5.2628	3.8890	3.3923	4.3628	2.4777		2.5279	5.6645	6.2698
H12	4.0151	3.4683	2.2179	1.0884	3.3112	4.2409	3.4916	2.1778	5.1030	4.3628	2.5279		3.6667	5.3221
H13	4.5357	5.1848	4.7770	3.4695	1.0839	2.2774	3.1789	2.4185	5.3221	6.2698	5.6645	3.6667		2.9159
H14	3.4695	4.7770	5.1848	4.5357	2.2774	1.0839	2.4185	3.1789	3.6667	5.6645	6.2698	5.3221	2.9159

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.601	C1	C2	H10	118.537
C1	C7	C6	149.313	C1	C7	N8	122.241
C2	C1	C7	116.158	C2	C1	H9	120.004
C2	C3	C4	121.601	C2	C3	H11	119.862
C3	C2	H10	119.862	C3	C4	N8	116.158
C3	C4	H12	120.004	C4	C3	H11	118.537
C4	N8	C5	149.313	C4	N8	C7	122.241
C5	C6	C7	91.554	C5	C6	H14	135.269
C5	N8	C7	88.446	C6	C5	N8	91.554
C6	C5	H13	135.269	C6	C7	N8	88.446
C7	C1	H9	123.839	C7	C6	H14	133.177
N8	C4	H12	123.839	N8	C5	H13	133.177

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-121G

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	-0.332
2	C	-0.143
3	C	-0.143
4	C	-0.332
5	C	-0.110
6	C	-0.110
7	C	0.050
8	C	0.050
9	H	0.180
10	H	0.137
11	H	0.137
12	H	0.180
13	H	0.218
14	H	0.218

<r²>	178.127
(<r²>)^1/2	13.346

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)