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	hartrees
Energy at 0K	-304.611534
Energy at 298.15K	-304.617776
HF Energy	-304.611534
Nuclear repulsion energy	313.470665

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3465	3127	9.79
2	A₁	3387	3057	9.09
3	A₁	3368	3040	16.08
4	A₁	1833	1654	2.56
5	A₁	1696	1531	1.68
6	A₁	1576	1422	0.99
7	A₁	1554	1402	21.85
8	A₁	1323	1194	0.09
9	A₁	1178	1063	0.05
10	A₁	1147	1035	0.18
11	A₁	979	883	2.77
12	A₁	856	773	0.27
13	A₁	592	534	0.07
14	A₂	1160	1047	0.00
15	A₂	1094	987	0.00
16	A₂	1041	940	0.00
17	A₂	887	801	0.00
18	A₂	655	592	0.00
19	A₂	336	303	0.00
20	B₁	1086	980	15.39
21	B₁	880	794	163.94
22	B₁	841	759	0.83
23	B₁	421	380	7.62
24	B₁	272	246	17.24
25	B₂	3430	3096	0.00
26	B₂	3381	3051	21.86
27	B₂	3351	3025	1.00
28	B₂	1805	1630	0.95
29	B₂	1594	1438	10.47
30	B₂	1445	1305	0.30
31	B₂	1379	1245	11.57
32	B₂	1175	1060	3.73
33	B₂	1141	1030	0.13
34	B₂	948	855	0.14
35	B₂	729	658	0.20
36	B₂	437	395	5.81

Atom	y (Å)	z (Å)
C1	1.431	-0.616
C2	0.676	-1.842
C3	-0.676	-1.842
C4	-1.431	-0.616
C5	-0.667	2.049
C6	0.667	2.049
C7	0.716	0.512
C8	-0.716	0.512
H9	2.500	-0.641
H10	1.206	-2.772
H11	-1.206	-2.772
H12	-2.500	-0.641
H13	-1.421	2.800
H14	1.421	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4397	2.4374	2.8612	3.3914	2.7719	1.3353	2.4247	1.0699	2.1679	3.4061	3.9309	4.4496	3.4159
C2	1.4397		1.3519	2.4374	4.1162	3.8909	2.3544	2.7347	2.1841	1.0706	2.0993	3.3956	5.0936	4.7014
C3	2.4374	1.3519		1.4397	3.8909	4.1162	2.7347	2.3544	3.3956	2.0993	1.0706	2.1841	4.7014	5.0936
C4	2.8612	2.4374	1.4397		2.7719	3.3914	2.4247	1.3353	3.9309	3.4061	2.1679	1.0699	3.4159	4.4496
C5	3.3914	4.1162	3.8909	2.7719		1.3343	2.0675	1.5376	4.1555	5.1721	4.8510	3.2551	1.0641	2.2190
C6	2.7719	3.8909	4.1162	3.3914	1.3343		1.5376	2.0675	3.2551	4.8510	5.1721	4.1555	2.2190	1.0641
C7	1.3353	2.3544	2.7347	2.4247	2.0675	1.5376		1.4316	2.1245	3.3205	3.8051	3.4165	3.1305	2.3941
C8	2.4247	2.7347	2.3544	1.3353	1.5376	2.0675	1.4316		3.4165	3.8051	3.3205	2.1245	2.3941	3.1305
H9	1.0699	2.1841	3.3956	3.9309	4.1555	3.2551	2.1245	3.4165		2.4932	4.2753	5.0004	5.2168	3.6063
H10	2.1679	1.0706	2.0993	3.4061	5.1721	4.8510	3.3205	3.8051	2.4932		2.4122	4.2753	6.1603	5.5762
H11	3.4061	2.0993	1.0706	2.1679	4.8510	5.1721	3.8051	3.3205	4.2753	2.4122		2.4932	5.5762	6.1603
H12	3.9309	3.3956	2.1841	1.0699	3.2551	4.1555	3.4165	2.1245	5.0004	4.2753	2.4932		3.6063	5.2168
H13	4.4496	5.0936	4.7014	3.4159	1.0641	2.2190	3.1305	2.3941	5.2168	6.1603	5.5762	3.6063		2.8418
H14	3.4159	4.7014	5.0936	4.4496	2.2190	1.0641	2.3941	3.1305	3.6063	5.5762	6.1603	5.2168	2.8418

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.610	C1	C2	H10	118.708
C1	C7	C6	149.449	C1	C7	N8	122.363
C2	C1	C7	116.027	C2	C1	H9	120.261
C2	C3	C4	121.610	C2	C3	H11	119.682
C3	C2	H10	119.682	C3	C4	N8	116.027
C3	C4	H12	120.261	C4	C3	H11	118.708
C4	N8	C5	149.449	C4	N8	C7	122.363
C5	C6	C7	91.813	C5	C6	H14	135.098
C5	N8	C7	88.187	C6	C5	N8	91.813
C6	C5	H13	135.098	C6	C7	N8	88.187
C7	C1	H9	123.712	C7	C6	H14	133.089
N8	C4	H12	123.712	N8	C5	H13	133.089

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HF/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	-0.284
2	C	-0.233
3	C	-0.233
4	C	-0.284
5	C	-0.152
6	C	-0.152
7	C	-0.059
8	C	-0.059
9	H	0.241
10	H	0.236
11	H	0.236
12	H	0.241
13	H	0.251
14	H	0.251

<r²>	220.122
(<r²>)^1/2	14.837

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)