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	hartrees
Energy at 0K	-307.386276
Energy at 298.15K	-307.391600
HF Energy	-306.332937
Nuclear repulsion energy	311.625633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3115	12.54
2	A₁	3220	3066	15.34
3	A₁	3205	3052	14.18
4	A₁	1749	1666	1.96
5	A₁	1590	1514	1.83
6	A₁	1537	1464	2.01
7	A₁	1467	1397	11.11
8	A₁	1219	1161	0.01
9	A₁	1118	1065	0.08
10	A₁	1090	1038	0.39
11	A₁	978	932	2.74
12	A₁	833	793	0.30
13	A₁	551	525	0.13
14	A₂	899	856	0.00
15	A₂	865	824	0.00
16	A₂	798	760	0.00
17	A₂	545	519	0.00
18	A₂	512	488	0.00
19	A₂	287	273	0.00
20	B₁	859	818	8.63
21	B₁	744	708	82.69
22	B₁	692	659	26.00
23	B₁	336	320	0.37
24	B₁	227	216	10.32
25	B₂	3243	3088	2.07
26	B₂	3214	3060	32.00
27	B₂	3191	3039	0.28
28	B₂	1714	1633	0.18
29	B₂	1489	1418	4.79
30	B₂	1333	1269	2.95
31	B₂	1277	1216	11.75
32	B₂	1115	1061	1.19
33	B₂	1066	1015	0.80
34	B₂	889	847	0.49
35	B₂	663	631	0.74
36	B₂	426	406	3.61

Atom	y (Å)	z (Å)
C1	1.448	-0.619
C2	0.686	-1.850
C3	-0.686	-1.850
C4	-1.448	-0.619
C5	-0.678	2.047
C6	0.678	2.047
C7	0.720	0.527
C8	-0.720	0.527
H9	2.537	-0.648
H10	1.225	-2.796
H11	-1.225	-2.796
H12	-2.537	-0.648
H13	-1.449	2.812
H14	1.449	2.812

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4477	2.4638	2.8953	3.4091	2.7742	1.3571	2.4521	1.0894	2.1892	3.4477	3.9845	4.4899	3.4309
C2	1.4477		1.3727	2.4638	4.1286	3.8967	2.3774	2.7622	2.2068	1.0891	2.1330	3.4401	5.1279	4.7242
C3	2.4638	1.3727		1.4477	3.8967	4.1286	2.7622	2.3774	3.4401	2.1330	1.0891	2.2068	4.7242	5.1279
C4	2.8953	2.4638	1.4477		2.7742	3.4091	2.4521	1.3571	3.9845	3.4477	2.1892	1.0894	3.4309	4.4899
C5	3.4091	4.1286	3.8967	2.7742		1.3559	2.0650	1.5202	4.1944	5.2037	4.8740	3.2732	1.0863	2.2602
C6	2.7742	3.8967	4.1286	3.4091	1.3559		1.5202	2.0650	3.2732	4.8740	5.2037	4.1944	2.2602	1.0863
C7	1.3571	2.3774	2.7622	2.4521	2.0650	1.5202		1.4407	2.1631	3.3617	3.8511	3.4624	3.1506	2.3984
C8	2.4521	2.7622	2.3774	1.3571	1.5202	2.0650	1.4407		3.4624	3.8511	3.3617	2.1631	2.3984	3.1506
H9	1.0894	2.2068	3.4401	3.9845	4.1944	3.2732	2.1631	3.4624		2.5176	4.3324	5.0734	5.2776	3.6269
H10	2.1892	1.0891	2.1330	3.4477	5.2037	4.8740	3.3617	3.8511	2.5176		2.4503	4.3324	6.2135	5.6133
H11	3.4477	2.1330	1.0891	2.1892	4.8740	5.2037	3.8511	3.3617	4.3324	2.4503		2.5176	5.6133	6.2135
H12	3.9845	3.4401	2.2068	1.0894	3.2732	4.1944	3.4624	2.1631	5.0734	4.3324	2.5176		3.6269	5.2776
H13	4.4899	5.1279	4.7242	3.4309	1.0863	2.2602	3.1506	2.3984	5.2776	6.2135	5.6133	3.6269		2.8972
H14	3.4309	4.7242	5.1279	4.4899	2.2602	1.0863	2.3984	3.1506	3.6269	5.6133	6.2135	5.2776	2.8972

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.727	C1	C2	H10	118.622
C1	C7	C6	149.189	C1	C7	N8	122.408
C2	C1	C7	115.866	C2	C1	H9	120.205
C2	C3	C4	121.727	C2	C3	H11	119.652
C3	C2	H10	119.652	C3	C4	N8	115.866
C3	C4	H12	120.205	C4	C3	H11	118.622
C4	N8	C5	149.189	C4	N8	C7	122.408
C5	C6	C7	91.597	C5	C6	H14	135.186
C5	N8	C7	88.403	C6	C5	N8	91.597
C6	C5	H13	135.186	C6	C7	N8	88.403
C7	C1	H9	123.929	C7	C6	H14	133.217
N8	C4	H12	123.929	N8	C5	H13	133.217

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)