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	hartrees
Energy at 0K	-307.638665
Energy at 298.15K
HF Energy	-306.421209
Nuclear repulsion energy	312.818186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3131	8.45
2	A₁	3245	3091	11.27
3	A₁	3230	3077	8.19
4	A₁	1697	1617	1.14
5	A₁	1541	1468	3.45
6	A₁	1511	1440	2.69
7	A₁	1450	1382	9.06
8	A₁	1197	1140	0.06
9	A₁	1124	1071	0.19
10	A₁	1076	1025	0.64
11	A₁	999	952	3.90
12	A₁	817	778	0.36
13	A₁	546	520	0.08
14	A₂	788	751	0.00
15	A₂	683	651	0.00
16	A₂	628	599	0.00
17	A₂	150	143	0.00
18	A₂	751i	716i	0.00
19	A₂	1860i	1772i	0.00
20	B₁	654	623	115.86
21	B₁	618	588	25.17
22	B₁	537	511	0.04
23	B₁	162	155	6.70
24	B₁	373i	355i	0.14
25	B₂	3258	3104	1.43
26	B₂	3238	3084	22.53
27	B₂	3217	3065	0.03
28	B₂	1647	1569	0.68
29	B₂	1470	1401	3.26
30	B₂	1311	1249	4.18
31	B₂	1261	1201	14.33
32	B₂	1114	1061	1.78
33	B₂	1047	997	1.48
34	B₂	864	823	0.49
35	B₂	652	621	1.36
36	B₂	414	394	3.56

Atom	y (Å)	z (Å)
C1	1.442	-0.621
C2	0.687	-1.839
C3	-0.687	-1.839
C4	-1.442	-0.621
C5	-0.677	2.039
C6	0.677	2.039
C7	0.715	0.526
C8	-0.715	0.526
H9	2.524	-0.650
H10	1.221	-2.780
H11	-1.221	-2.780
H12	-2.524	-0.650
H13	-1.443	2.800
H14	1.443	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4335	2.4530	2.8841	3.4005	2.7676	1.3574	2.4431	1.0826	2.1707	3.4287	3.9665	4.4748	3.4202
C2	1.4335		1.3738	2.4530	4.1109	3.8781	2.3650	2.7493	2.1884	1.0821	2.1275	3.4241	5.1044	4.6999
C3	2.4530	1.3738		1.4335	3.8781	4.1109	2.7493	2.3650	3.4241	2.1275	1.0821	2.1884	4.6999	5.1044
C4	2.8841	2.4530	1.4335		2.7676	3.4005	2.4431	1.3574	3.9665	3.4287	2.1707	1.0826	3.4202	4.4748
C5	3.4005	4.1109	3.8781	2.7676		1.3536	2.0562	1.5138	4.1809	5.1794	4.8498	3.2629	1.0798	2.2524
C6	2.7676	3.8781	4.1109	3.4005	1.3536		1.5138	2.0562	3.2629	4.8498	5.1794	4.1809	2.2524	1.0798
C7	1.3574	2.3650	2.7493	2.4431	2.0562	1.5138		1.4307	2.1577	3.3443	3.8313	3.4465	3.1353	2.3875
C8	2.4431	2.7493	2.3650	1.3574	1.5138	2.0562	1.4307		3.4465	3.8313	3.3443	2.1577	2.3875	3.1353
H9	1.0826	2.1884	3.4241	3.9665	4.1809	3.2629	2.1577	3.4465		2.4968	4.3086	5.0486	5.2578	3.6153
H10	2.1707	1.0821	2.1275	3.4287	5.1794	4.8498	3.3443	3.8313	2.4968		2.4423	4.3086	6.1832	5.5841
H11	3.4287	2.1275	1.0821	2.1707	4.8498	5.1794	3.8313	3.3443	4.3086	2.4423		2.4968	5.5841	6.1832
H12	3.9665	3.4241	2.1884	1.0826	3.2629	4.1809	3.4465	2.1577	5.0486	4.3086	2.4968		3.6153	5.2578
H13	4.4748	5.1044	4.6999	3.4202	1.0798	2.2524	3.1353	2.3875	5.2578	6.1832	5.5841	3.6153		2.8867
H14	3.4202	4.6999	5.1044	4.4748	2.2524	1.0798	2.3875	3.1353	3.6153	5.5841	6.1832	5.2578	2.8867

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.790	C1	C2	H10	118.626
C1	C7	C6	149.087	C1	C7	N8	122.372
C2	C1	C7	115.839	C2	C1	H9	120.216
C2	C3	C4	121.790	C2	C3	H11	119.584
C3	C2	H10	119.584	C3	C4	N8	115.839
C3	C4	H12	120.216	C4	C3	H11	118.626
C4	N8	C5	149.087	C4	N8	C7	122.372
C5	C6	C7	91.459	C5	C6	H14	135.227
C5	N8	C7	88.541	C6	C5	N8	91.459
C6	C5	H13	135.227	C6	C7	N8	88.541
C7	C1	H9	123.945	C7	C6	H14	133.314
N8	C4	H12	123.945	N8	C5	H13	133.314

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2=FULL/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)