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	hartrees
Energy at 0K	-307.429432
Energy at 298.15K	-307.434552
HF Energy	-306.344274
Nuclear repulsion energy	312.529965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3107	10.95
2	A₁	3282	3067	15.34
3	A₁	3267	3053	8.19
4	A₁	1727	1613	1.37
5	A₁	1572	1469	1.38
6	A₁	1544	1443	2.02
7	A₁	1474	1377	9.27
8	A₁	1212	1133	0.10
9	A₁	1146	1070	0.24
10	A₁	1093	1022	0.32
11	A₁	1015	948	2.57
12	A₁	828	774	0.37
13	A₁	551	515	0.06
14	A₂	893	834	0.00
15	A₂	868	811	0.00
16	A₂	799	747	0.00
17	A₂	509	475	0.00
18	A₂	338	316	0.00
19	A₂	281	262	0.00
20	B₁	854	798	3.69
21	B₁	739	690	71.83
22	B₁	682	637	31.55
23	B₁	330	308	0.25
24	B₁	212	198	9.13
25	B₂	3296	3080	1.83
26	B₂	3274	3060	26.32
27	B₂	3256	3042	0.08
28	B₂	1678	1568	0.53
29	B₂	1496	1398	3.53
30	B₂	1332	1245	4.17
31	B₂	1279	1195	13.35
32	B₂	1131	1056	1.10
33	B₂	1060	991	2.08
34	B₂	874	817	0.37
35	B₂	657	614	1.32
36	B₂	423	395	3.22

Atom	y (Å)	z (Å)
C1	1.444	-0.622
C2	0.688	-1.841
C3	-0.688	-1.841
C4	-1.444	-0.622
C5	-0.678	2.041
C6	0.678	2.041
C7	0.716	0.528
C8	-0.716	0.528
H9	2.525	-0.651
H10	1.222	-2.781
H11	-1.222	-2.781
H12	-2.525	-0.651
H13	-1.443	2.802
H14	1.443	2.802

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4350	2.4566	2.8880	3.4044	2.7702	1.3605	2.4464	1.0817	2.1710	3.4313	3.9694	4.4783	3.4233
C2	1.4350		1.3766	2.4566	4.1155	3.8821	2.3692	2.7539	2.1892	1.0810	2.1293	3.4271	5.1091	4.7042
C3	2.4566	1.3766		1.4350	3.8821	4.1155	2.7539	2.3692	3.4271	2.1293	1.0810	2.1892	4.7042	5.1091
C4	2.8880	2.4566	1.4350		2.7702	3.4044	2.4464	1.3605	3.9694	3.4313	2.1710	1.0817	3.4233	4.4783
C5	3.4044	4.1155	3.8821	2.7702		1.3558	2.0570	1.5135	4.1838	5.1828	4.8525	3.2644	1.0793	2.2535
C6	2.7702	3.8821	4.1155	3.4044	1.3558		1.5135	2.0570	3.2644	4.8525	5.1828	4.1838	2.2535	1.0793
C7	1.3605	2.3692	2.7539	2.4464	2.0570	1.5135		1.4315	2.1594	3.3474	3.8347	3.4486	3.1357	2.3877
C8	2.4464	2.7539	2.3692	1.3605	1.5135	2.0570	1.4315		3.4486	3.8347	3.3474	2.1594	2.3877	3.1357
H9	1.0817	2.1892	3.4271	3.9694	4.1838	3.2644	2.1594	3.4486		2.4974	4.3110	5.0507	5.2601	3.6181
H10	2.1710	1.0810	2.1293	3.4313	5.1828	4.8525	3.3474	3.8347	2.4974		2.4448	4.3110	6.1867	5.5874
H11	3.4313	2.1293	1.0810	2.1710	4.8525	5.1828	3.8347	3.3474	4.3110	2.4448		2.4974	5.5874	6.1867
H12	3.9694	3.4271	2.1892	1.0817	3.2644	4.1838	3.4486	2.1594	5.0507	4.3110	2.4974		3.6181	5.2601
H13	4.4783	5.1091	4.7042	3.4233	1.0793	2.2535	3.1357	2.3877	5.2601	6.1867	5.5874	3.6181		2.8864
H14	3.4233	4.7042	5.1091	4.4783	2.2535	1.0793	2.3877	3.1357	3.6181	5.5874	6.1867	5.2601	2.8864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.777	C1	C2	H10	118.615
C1	C7	C6	149.068	C1	C7	N8	122.363
C2	C1	C7	115.859	C2	C1	H9	120.232
C2	C3	C4	121.777	C2	C3	H11	119.608
C3	C2	H10	119.608	C3	C4	N8	115.859
C3	C4	H12	120.232	C4	C3	H11	118.615
C4	N8	C5	149.068	C4	N8	C7	122.363
C5	C6	C7	91.432	C5	C6	H14	135.157
C5	N8	C7	88.568	C6	C5	N8	91.432
C6	C5	H13	135.157	C6	C7	N8	88.568
C7	C1	H9	123.908	C7	C6	H14	133.411
N8	C4	H12	123.908	N8	C5	H13	133.411

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)