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	hartrees
Energy at 0K	-307.635352
Energy at 298.15K	-307.640179
HF Energy	-306.396268
Nuclear repulsion energy	311.707762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3105	9.77
2	A₁	3237	3070	12.54
3	A₁	3221	3056	8.59
4	A₁	1700	1613	1.57
5	A₁	1535	1456	1.20
6	A₁	1517	1439	2.51
7	A₁	1442	1368	9.98
8	A₁	1184	1123	0.13
9	A₁	1127	1069	0.15
10	A₁	1062	1008	0.62
11	A₁	1000	949	3.29
12	A₁	815	773	0.44
13	A₁	545	517	0.05
14	A₂	876	831	0.00
15	A₂	858	814	0.00
16	A₂	811	770	0.00
17	A₂	499	474	0.00
18	A₂	285	270	0.00
19	A₂	151	143	0.00
20	B₁	846	802	4.46
21	B₁	724	687	95.51
22	B₁	681	646	20.36
23	B₁	322	305	0.77
24	B₁	206	195	13.65
25	B₂	3243	3077	1.69
26	B₂	3229	3063	24.55
27	B₂	3209	3044	0.06
28	B₂	1648	1563	0.67
29	B₂	1464	1389	3.73
30	B₂	1300	1233	4.25
31	B₂	1247	1183	15.14
32	B₂	1110	1053	1.41
33	B₂	1045	991	1.54
34	B₂	864	820	0.52
35	B₂	649	615	1.41
36	B₂	417	395	3.51

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	2.532	-0.653
H10	1.226	-2.790
H11	-1.226	-2.790
H12	-2.532	-0.653
H13	-1.450	2.809
H14	1.450	2.809

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4385	2.4619	2.8935	3.4134	2.7780	1.3637	2.4520	1.0861	2.1783	3.4412	3.9794	4.4915	3.4326
C2	1.4385		1.3796	2.4619	4.1271	3.8932	2.3757	2.7611	2.1956	1.0857	2.1360	3.4363	5.1240	4.7174
C3	2.4619	1.3796		1.4385	3.8932	4.1271	2.7611	2.3757	3.4363	2.1360	1.0857	2.1956	4.7174	5.1240
C4	2.8935	2.4619	1.4385		2.7780	3.4134	2.4520	1.3637	3.9794	3.4412	2.1783	1.0861	3.4326	4.4915
C5	3.4134	4.1271	3.8932	2.7780		1.3595	2.0629	1.5181	4.1959	5.1991	4.8679	3.2741	1.0839	2.2622
C6	2.7780	3.8932	4.1271	3.4134	1.3595		1.5181	2.0629	3.2741	4.8679	5.1991	4.1959	2.2622	1.0839
C7	1.3637	2.3757	2.7611	2.4520	2.0629	1.5181		1.4351	2.1658	3.3582	3.8467	3.4582	3.1460	2.3950
C8	2.4520	2.7611	2.3757	1.3637	1.5181	2.0629	1.4351		3.4582	3.8467	3.3582	2.1658	2.3950	3.1460
H9	1.0861	2.1956	3.4363	3.9794	4.1959	3.2741	2.1658	3.4582		2.5051	4.3241	5.0650	5.2769	3.6273
H10	2.1783	1.0857	2.1360	3.4412	5.1991	4.8679	3.3582	3.8467	2.5051		2.4526	4.3241	6.2064	5.6041
H11	3.4412	2.1360	1.0857	2.1783	4.8679	5.1991	3.8467	3.3582	4.3241	2.4526		2.5051	5.6041	6.2064
H12	3.9794	3.4363	2.1956	1.0861	3.2741	4.1959	3.4582	2.1658	5.0650	4.3241	2.5051		3.6273	5.2769
H13	4.4915	5.1240	4.7174	3.4326	1.0839	2.2622	3.1460	2.3950	5.2769	6.2064	5.6041	3.6273		2.9000
H14	3.4326	4.7174	5.1240	4.4915	2.2622	1.0839	2.3950	3.1460	3.6273	5.6041	6.2064	5.2769	2.9000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.750	C1	C2	H10	118.637
C1	C7	C6	149.099	C1	C7	N8	122.326
C2	C1	C7	115.924	C2	C1	H9	120.196
C2	C3	C4	121.750	C2	C3	H11	119.613
C3	C2	H10	119.613	C3	C4	N8	115.924
C3	C4	H12	120.196	C4	C3	H11	118.637
C4	N8	C5	149.099	C4	N8	C7	122.326
C5	C6	C7	91.426	C5	C6	H14	135.286
C5	N8	C7	88.574	C6	C5	N8	91.426
C6	C5	H13	135.286	C6	C7	N8	88.574
C7	C1	H9	123.880	C7	C6	H14	133.289
N8	C4	H12	123.880	N8	C5	H13	133.289

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)