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	hartrees
Energy at 0K	-307.624026
Energy at 298.15K	-307.629630
HF Energy	-306.364095
Nuclear repulsion energy	313.387197

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3107	5.53
2	A₁	3266	3070	7.88
3	A₁	3251	3055	5.47
4	A₁	1715	1612	2.12
5	A₁	1546	1453	0.61
6	A₁	1528	1436	1.67
7	A₁	1450	1363	10.96
8	A₁	1197	1125	0.17
9	A₁	1133	1065	0.16
10	A₁	1079	1014	0.66
11	A₁	1007	947	2.78
12	A₁	820	771	0.47
13	A₁	545	512	0.05
14	A₂	939	882	0.00
15	A₂	894	841	0.00
16	A₂	851	799	0.00
17	A₂	754	709	0.00
18	A₂	584	549	0.00
19	A₂	296	279	0.00
20	B₁	897	844	5.32
21	B₁	757	711	79.96
22	B₁	723	679	7.80
23	B₁	361	339	1.90
24	B₁	232	218	9.22
25	B₂	3273	3077	0.47
26	B₂	3258	3062	14.61
27	B₂	3239	3045	0.13
28	B₂	1655	1556	0.61
29	B₂	1468	1380	4.18
30	B₂	1305	1227	4.06
31	B₂	1253	1178	14.44
32	B₂	1119	1051	1.01
33	B₂	1044	981	1.71
34	B₂	871	819	0.46
35	B₂	649	610	1.34
36	B₂	418	393	3.23

Atom	y (Å)	z (Å)
C1	1.439	-0.619
C2	0.686	-1.834
C3	-0.686	-1.834
C4	-1.439	-0.619
C5	-0.676	2.034
C6	0.676	2.034
C7	0.714	0.525
C8	-0.714	0.525
H9	2.521	-0.649
H10	1.221	-2.774
H11	-1.221	-2.774
H12	-2.521	-0.649
H13	-1.445	2.793
H14	1.445	2.793

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4296	2.4478	2.8783	3.3937	2.7610	1.3546	2.4383	1.0820	2.1656	3.4236	3.9600	4.4675	3.4121
C2	1.4296		1.3717	2.4478	4.1014	3.8686	2.3593	2.7432	2.1843	1.0816	2.1262	3.4185	5.0940	4.6889
C3	2.4478	1.3717		1.4296	3.8686	4.1014	2.7432	2.3593	3.4185	2.1262	1.0816	2.1843	4.6889	5.0940
C4	2.8783	2.4478	1.4296		2.7610	3.3937	2.4383	1.3546	3.9600	3.4236	2.1656	1.0820	3.4121	4.4675
C5	3.3937	4.1014	3.8686	2.7610		1.3528	2.0522	1.5099	4.1741	5.1692	4.8390	3.2563	1.0796	2.2526
C6	2.7610	3.8686	4.1014	3.3937	1.3528		1.5099	2.0522	3.2563	4.8390	5.1692	4.1741	2.2526	1.0796
C7	1.3546	2.3593	2.7432	2.4383	2.0522	1.5099		1.4281	2.1547	3.3376	3.8247	3.4413	3.1310	2.3827
C8	2.4383	2.7432	2.3593	1.3546	1.5099	2.0522	1.4281		3.4413	3.8247	3.3376	2.1547	2.3827	3.1310
H9	1.0820	2.1843	3.4185	3.9600	4.1741	3.2563	2.1547	3.4413		2.4904	4.3032	5.0415	5.2509	3.6065
H10	2.1656	1.0816	2.1262	3.4236	5.1692	4.8390	3.3376	3.8247	2.4904		2.4428	4.3032	6.1722	5.5712
H11	3.4236	2.1262	1.0816	2.1656	4.8390	5.1692	3.8247	3.3376	4.3032	2.4428		2.4904	5.5712	6.1722
H12	3.9600	3.4185	2.1843	1.0820	3.2563	4.1741	3.4413	2.1547	5.0415	4.3032	2.4904		3.6065	5.2509
H13	4.4675	5.0940	4.6889	3.4121	1.0796	2.2526	3.1310	2.3827	5.2509	6.1722	5.5712	3.6065		2.8892
H14	3.4121	4.6889	5.0940	4.4675	2.2526	1.0796	2.3827	3.1310	3.6065	5.5712	6.1722	5.2509	2.8892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.801	C1	C2	H10	118.516
C1	C7	C6	149.064	C1	C7	N8	122.365
C2	C1	C7	115.834	C2	C1	H9	120.211
C2	C3	C4	121.801	C2	C3	H11	119.683
C3	C2	H10	119.683	C3	C4	N8	115.834
C3	C4	H12	120.211	C4	C3	H11	118.516
C4	N8	C5	149.064	C4	N8	C7	122.365
C5	C6	C7	91.428	C5	C6	H14	135.362
C5	N8	C7	88.572	C6	C5	N8	91.428
C6	C5	H13	135.362	C6	C7	N8	88.572
C7	C1	H9	123.955	C7	C6	H14	133.210
N8	C4	H12	123.955	N8	C5	H13	133.210

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)