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	hartrees
Energy at 0K	-307.590736
Energy at 298.15K	-307.595676
HF Energy	-306.384645
Nuclear repulsion energy	311.683135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3266	3093	10.96
2	A₁	3231	3060	15.82
3	A₁	3215	3045	7.72
4	A₁	1703	1612	2.09
5	A₁	1540	1459	1.16
6	A₁	1521	1441	2.20
7	A₁	1449	1373	12.08
8	A₁	1197	1134	0.05
9	A₁	1131	1071	0.03
10	A₁	1071	1014	1.24
11	A₁	1003	950	3.62
12	A₁	817	774	0.45
13	A₁	546	517	0.04
14	A₂	843	798	0.00
15	A₂	836	792	0.00
16	A₂	762	722	0.00
17	A₂	503	477	0.00
18	A₂	301	285	0.00
19	A₂	256	243	0.00
20	B₁	816	773	7.12
21	B₁	717	679	102.67
22	B₁	657	623	30.64
23	B₁	327	310	0.89
24	B₁	207	196	14.83
25	B₂	3236	3065	2.23
26	B₂	3223	3052	27.56
27	B₂	3204	3035	0.17
28	B₂	1650	1563	0.65
29	B₂	1473	1395	4.81
30	B₂	1309	1239	4.41
31	B₂	1251	1185	16.87
32	B₂	1117	1058	1.36
33	B₂	1050	994	1.38
34	B₂	866	821	0.57
35	B₂	651	616	1.44
36	B₂	417	395	3.82

Atom	y (Å)	z (Å)
C1	1.447	-0.623
C2	0.690	-1.847
C3	-0.690	-1.847
C4	-1.447	-0.623
C5	-0.680	2.047
C6	0.680	2.047
C7	0.718	0.529
C8	-0.718	0.529
H9	2.533	-0.654
H10	1.226	-2.791
H11	-1.226	-2.791
H12	-2.533	-0.654
H13	-1.449	2.811
H14	1.449	2.811

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4385	2.4618	2.8932	3.4134	2.7783	1.3638	2.4519	1.0871	2.1790	3.4416	3.9799	4.4926	3.4349
C2	1.4385		1.3796	2.4618	4.1274	3.8936	2.3760	2.7614	2.1957	1.0864	2.1364	3.4366	5.1257	4.7196
C3	2.4618	1.3796		1.4385	3.8936	4.1274	2.7614	2.3760	3.4366	2.1364	1.0864	2.1957	4.7196	5.1257
C4	2.8932	2.4618	1.4385		2.7783	3.4134	2.4519	1.3638	3.9799	3.4416	2.1790	1.0871	3.4349	4.4926
C5	3.4134	4.1274	3.8936	2.7783		1.3593	2.0629	1.5182	4.1973	5.2001	4.8689	3.2757	1.0847	2.2618
C6	2.7783	3.8936	4.1274	3.4134	1.3593		1.5182	2.0629	3.2757	4.8689	5.2001	4.1973	2.2618	1.0847
C7	1.3638	2.3760	2.7614	2.4519	2.0629	1.5182		1.4351	2.1671	3.3592	3.8476	3.4594	3.1469	2.3967
C8	2.4519	2.7614	2.3760	1.3638	1.5182	2.0629	1.4351		3.4594	3.8476	3.3592	2.1671	2.3967	3.1469
H9	1.0871	2.1957	3.4366	3.9799	4.1973	3.2757	2.1671	3.4594		2.5051	4.3247	5.0665	5.2790	3.6311
H10	2.1790	1.0864	2.1364	3.4416	5.2001	4.8689	3.3592	3.8476	2.5051		2.4530	4.3247	6.2088	5.6071
H11	3.4416	2.1364	1.0864	2.1790	4.8689	5.2001	3.8476	3.3592	4.3247	2.4530		2.5051	5.6071	6.2088
H12	3.9799	3.4366	2.1957	1.0871	3.2757	4.1973	3.4594	2.1671	5.0665	4.3247	2.5051		3.6311	5.2790
H13	4.4926	5.1257	4.7196	3.4349	1.0847	2.2618	3.1469	2.3967	5.2790	6.2088	5.6071	3.6311		2.8981
H14	3.4349	4.7196	5.1257	4.4926	2.2618	1.0847	2.3967	3.1469	3.6311	5.6071	6.2088	5.2790	2.8981

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.744	C1	C2	H10	118.650
C1	C7	C6	149.114	C1	C7	N8	122.316
C2	C1	C7	115.941	C2	C1	H9	120.133
C2	C3	C4	121.744	C2	C3	H11	119.606
C3	C2	H10	119.606	C3	C4	N8	115.941
C3	C4	H12	120.133	C4	C3	H11	118.650
C4	N8	C5	149.114	C4	N8	C7	122.316
C5	C6	C7	91.429	C5	C6	H14	135.180
C5	N8	C7	88.571	C6	C5	N8	91.429
C6	C5	H13	135.180	C6	C7	N8	88.571
C7	C1	H9	123.926	C7	C6	H14	133.391
N8	C4	H12	123.926	N8	C5	H13	133.391

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)