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	hartrees
Energy at 0K	-308.243499
Energy at 298.15K	-308.249104
HF Energy	-308.243499
Nuclear repulsion energy	312.510537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3128	14.17
2	A₁	3223	3083	16.20
3	A₁	3207	3068	12.58
4	A₁	1728	1653	2.94
5	A₁	1600	1531	0.91
6	A₁	1527	1461	2.06
7	A₁	1459	1396	10.41
8	A₁	1198	1146	0.01
9	A₁	1120	1072	0.05
10	A₁	1077	1031	0.73
11	A₁	996	953	3.88
12	A₁	827	791	0.36
13	A₁	550	526	0.14
14	A₂	961	920	0.00
15	A₂	910	870	0.00
16	A₂	875	837	0.00
17	A₂	780	746	0.00
18	A₂	581	556	0.00
19	A₂	296	283	0.00
20	B₁	909	870	8.33
21	B₁	751	719	103.12
22	B₁	724	692	0.97
23	B₁	363	347	1.79
24	B₁	237	227	9.76
25	B₂	3240	3099	2.60
26	B₂	3215	3076	34.60
27	B₂	3194	3056	0.07
28	B₂	1676	1604	0.38
29	B₂	1475	1411	3.71
30	B₂	1316	1259	3.90
31	B₂	1262	1207	12.25
32	B₂	1107	1059	1.73
33	B₂	1053	1008	1.21
34	B₂	875	837	0.45
35	B₂	653	625	0.77
36	B₂	425	406	4.11

Atom	y (Å)	z (Å)
C1	1.441	-0.619
C2	0.685	-1.845
C3	-0.685	-1.845
C4	-1.441	-0.619
C5	-0.674	2.041
C6	0.674	2.041
C7	0.716	0.528
C8	-0.716	0.528
H9	2.528	-0.648
H10	1.225	-2.788
H11	-1.225	-2.788
H12	-2.528	-0.648
H13	-1.445	2.805
H14	1.445	2.805

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4403	2.4547	2.8823	3.3987	2.7683	1.3564	2.4429	1.0872	2.1802	3.4374	3.9693	4.4776	3.4236
C2	1.4403		1.3709	2.4547	4.1171	3.8861	2.3725	2.7554	2.1972	1.0869	2.1308	3.4291	5.1143	4.7112
C3	2.4547	1.3709		1.4403	3.8861	4.1171	2.7554	2.3725	3.4291	2.1308	1.0869	2.1972	4.7112	5.1143
C4	2.8823	2.4547	1.4403		2.7683	3.3987	2.4429	1.3564	3.9693	3.4374	2.1802	1.0872	3.4236	4.4776
C5	3.3987	4.1171	3.8861	2.7683		1.3488	2.0554	1.5143	4.1817	5.1896	4.8608	3.2661	1.0845	2.2524
C6	2.7683	3.8861	4.1171	3.3987	1.3488		1.5143	2.0554	3.2661	4.8608	5.1896	4.1817	2.2524	1.0845
C7	1.3564	2.3725	2.7554	2.4429	2.0554	1.5143		1.4321	2.1598	3.3546	3.8422	3.4504	3.1392	2.3910
C8	2.4429	2.7554	2.3725	1.3564	1.5143	2.0554	1.4321		3.4504	3.8422	3.3546	2.1598	2.3910	3.1392
H9	1.0872	2.1972	3.4291	3.9693	4.1817	3.2661	2.1598	3.4504		2.5056	4.3205	5.0560	5.2633	3.6187
H10	2.1802	1.0869	2.1308	3.4374	5.1896	4.8608	3.3546	3.8422	2.5056		2.4503	4.3205	6.1975	5.5973
H11	3.4374	2.1308	1.0869	2.1802	4.8608	5.1896	3.8422	3.3546	4.3205	2.4503		2.5056	5.5973	6.1975
H12	3.9693	3.4291	2.1972	1.0872	3.2661	4.1817	3.4504	2.1598	5.0560	4.3205	2.5056		3.6187	5.2633
H13	4.4776	5.1143	4.7112	3.4236	1.0845	2.2524	3.1392	2.3910	5.2633	6.1975	5.5973	3.6187		2.8892
H14	3.4236	4.7112	5.1143	4.4776	2.2524	1.0845	2.3910	3.1392	3.6187	5.5973	6.1975	5.2633	2.8892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.650	C1	C2	H10	118.574
C1	C7	C6	149.260	C1	C7	N8	122.317
C2	C1	C7	116.033	C2	C1	H9	120.113
C2	C3	C4	121.650	C2	C3	H11	119.776
C3	C2	H10	119.776	C3	C4	N8	116.033
C3	C4	H12	120.113	C4	C3	H11	118.574
C4	N8	C5	149.260	C4	N8	C7	122.317
C5	C6	C7	91.577	C5	C6	H14	135.249
C5	N8	C7	88.423	C6	C5	N8	91.577
C6	C5	H13	135.249	C6	C7	N8	88.423
C7	C1	H9	123.853	C7	C6	H14	133.174
N8	C4	H12	123.853	N8	C5	H13	133.174

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3PW91/6-31G*

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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Number	Element	Mulliken
1	C	-0.269
2	C	-0.169
3	C	-0.169
4	C	-0.269
5	C	-0.184
6	C	-0.184
7	C	0.122
8	C	0.122
9	H	0.165
10	H	0.159
11	H	0.159
12	H	0.165
13	H	0.177
14	H	0.177

<r²>	219.937
(<r²>)^1/2	14.830

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)