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	hartrees
Energy at 0K	-308.326979
Energy at 298.15K	-308.332363
HF Energy	-308.326979
Nuclear repulsion energy	310.611024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3154	11.89
2	A₁	3117	3109	17.44
3	A₁	3101	3093	8.93
4	A₁	1629	1625	2.22
5	A₁	1504	1500	4.20
6	A₁	1437	1434	1.51
7	A₁	1395	1392	8.71
8	A₁	1165	1162	0.00
9	A₁	1059	1056	0.01
10	A₁	1037	1035	0.77
11	A₁	947	944	4.43
12	A₁	786	784	0.20
13	A₁	534	533	0.23
14	A₂	900	898	0.00
15	A₂	877	875	0.00
16	A₂	838	836	0.00
17	A₂	739	737	0.00
18	A₂	549	547	0.00
19	A₂	286	286	0.00
20	B₁	865	863	9.59
21	B₁	717	715	109.42
22	B₁	685	684	3.49
23	B₁	349	348	2.18
24	B₁	215	214	11.56
25	B₂	3134	3126	3.04
26	B₂	3108	3100	35.35
27	B₂	3091	3083	0.07
28	B₂	1576	1572	0.07
29	B₂	1417	1414	3.58
30	B₂	1272	1269	2.00
31	B₂	1218	1215	13.14
32	B₂	1061	1059	2.73
33	B₂	1023	1020	0.84
34	B₂	842	840	0.22
35	B₂	641	640	0.72
36	B₂	403	402	4.07

Atom	y (Å)	z (Å)
C1	1.449	-0.623
C2	0.689	-1.857
C3	-0.689	-1.857
C4	-1.449	-0.623
C5	-0.680	2.055
C6	0.680	2.055
C7	0.722	0.531
C8	-0.722	0.531
H9	2.539	-0.653
H10	1.231	-2.804
H11	-1.231	-2.804
H12	-2.539	-0.653
H13	-1.452	2.820
H14	1.452	2.820

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4492	2.4689	2.8973	3.4210	2.7864	1.3636	2.4587	1.0907	2.1915	3.4551	3.9876	4.5017	3.4427
C2	1.4492		1.3790	2.4689	4.1454	3.9127	2.3887	2.7746	2.2069	1.0904	2.1413	3.4457	5.1441	4.7389
C3	2.4689	1.3790		1.4492	3.9127	4.1454	2.7746	2.3887	3.4457	2.1413	1.0904	2.2069	4.7389	5.1441
C4	2.8973	2.4689	1.4492		2.7864	3.4210	2.4587	1.3636	3.9876	3.4551	2.1915	1.0907	3.4427	4.5017
C5	3.4210	4.1454	3.9127	2.7864		1.3597	2.0710	1.5248	4.2066	5.2212	4.8901	3.2851	1.0866	2.2647
C6	2.7864	3.9127	4.1454	3.4210	1.3597		1.5248	2.0710	3.2851	4.8901	5.2212	4.2066	2.2647	1.0866
C7	1.3636	2.3887	2.7746	2.4587	2.0710	1.5248		1.4447	2.1685	3.3733	3.8649	3.4696	3.1568	2.4022
C8	2.4587	2.7746	2.3887	1.3636	1.5248	2.0710	1.4447		3.4696	3.8649	3.3733	2.1685	2.4022	3.1568
H9	1.0907	2.2069	3.4457	3.9876	4.2066	3.2851	2.1685	3.4696		2.5168	4.3404	5.0778	5.2904	3.6391
H10	2.1915	1.0904	2.1413	3.4551	5.2212	4.8901	3.3733	3.8649	2.5168		2.4627	4.3404	6.2308	5.6277
H11	3.4551	2.1413	1.0904	2.1915	4.8901	5.2212	3.8649	3.3733	4.3404	2.4627		2.5168	5.6277	6.2308
H12	3.9876	3.4457	2.2069	1.0907	3.2851	4.2066	3.4696	2.1685	5.0778	4.3404	2.5168		3.6391	5.2904
H13	4.5017	5.1441	4.7389	3.4427	1.0866	2.2647	3.1568	2.4022	5.2904	6.2308	5.6277	3.6391		2.9039
H14	3.4427	4.7389	5.1441	4.5017	2.2647	1.0866	2.4022	3.1568	3.6391	5.6277	6.2308	5.2904	2.9039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.590	C1	C2	H10	118.612
C1	C7	C6	149.414	C1	C7	N8	122.184
C2	C1	C7	116.227	C2	C1	H9	120.002
C2	C3	C4	121.590	C2	C3	H11	119.798
C3	C2	H10	119.798	C3	C4	N8	116.227
C3	C4	H12	120.002	C4	C3	H11	118.612
C4	N8	C5	149.414	C4	N8	C7	122.184
C5	C6	C7	91.598	C5	C6	H14	135.283
C5	N8	C7	88.402	C6	C5	N8	91.598
C6	C5	H13	135.283	C6	C7	N8	88.402
C7	C1	H9	123.771	C7	C6	H14	133.119
N8	C4	H12	123.771	N8	C5	H13	133.119

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	-0.079
2	C	-0.104
3	C	-0.104
4	C	-0.079
5	C	-0.157
6	C	-0.157
7	C	0.022
8	C	0.022
9	H	0.105
10	H	0.098
11	H	0.098
12	H	0.105
13	H	0.116
14	H	0.116

<r²>	223.660
(<r²>)^1/2	14.955

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)