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	hartrees
Energy at 0K	-48.218497
Energy at 298.15K	-48.223858
HF Energy	-47.268565
Nuclear repulsion energy	150.542999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3095	10.64
2	A₁	3227	3063	13.62
3	A₁	3208	3046	13.76
4	A₁	1708	1621	0.74
5	A₁	1543	1465	0.10
6	A₁	1523	1446	7.12
7	A₁	1441	1368	9.74
8	A₁	1183	1123	0.07
9	A₁	1143	1085	0.15
10	A₁	1058	1005	1.54
11	A₁	998	948	4.34
12	A₁	814	773	0.45
13	A₁	533	506	0.01
14	A₂	903	857	0.00
15	A₂	886	841	0.00
16	A₂	859	815	0.00
17	A₂	582	553	0.00
18	A₂	553	525	0.00
19	A₂	288	273	0.00
20	B₁	903	857	16.57
21	B₁	754	716	174.87
22	B₁	719	683	19.88
23	B₁	347	330	2.08
24	B₁	226	215	15.23
25	B₂	3226	3063	0.79
26	B₂	3220	3057	24.04
27	B₂	3186	3025	0.27
28	B₂	1656	1572	0.53
29	B₂	1460	1386	3.43
30	B₂	1295	1230	6.39
31	B₂	1239	1176	13.57
32	B₂	1109	1053	1.82
33	B₂	1036	983	0.40
34	B₂	856	813	1.39
35	B₂	636	604	1.76
36	B₂	406	385	3.66

Atom	y (Å)	z (Å)
C1	1.476	-0.635
C2	0.705	-1.878
C3	-0.705	-1.878
C4	-1.476	-0.635
C5	-0.695	2.079
C6	0.695	2.079
C7	0.730	0.542
C8	-0.730	0.542
H9	2.571	-0.665
H10	1.247	-2.831
H11	-1.247	-2.831
H12	-2.571	-0.665
H13	-1.474	2.847
H14	1.474	2.847

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4630	2.5098	2.9517	3.4750	2.8240	1.3933	2.5000	1.0956	2.2080	3.4979	4.0470	4.5633	3.4819
C2	1.4630		1.4090	2.5098	4.1970	3.9569	2.4200	2.8130	2.2257	1.0964	2.1715	3.4927	5.2030	4.7872
C3	2.5098	1.4090		1.4630	3.9569	4.1970	2.8130	2.4200	3.4927	2.1715	1.0964	2.2257	4.7872	5.2030
C4	2.9517	2.5098	1.4630		2.8240	3.4750	2.5000	1.3933	4.0470	3.4979	2.2080	1.0956	3.4819	4.5633
C5	3.4750	4.1970	3.9569	2.8240		1.3892	2.0956	1.5374	4.2657	5.2797	4.9408	3.3246	1.0942	2.3005
C6	2.8240	3.9569	4.1970	3.4750	1.3892		1.5374	2.0956	3.3246	4.9408	5.2797	4.2657	2.3005	1.0942
C7	1.3933	2.4200	2.8130	2.5000	2.0956	1.5374		1.4597	2.2018	3.4122	3.9093	3.5148	3.1890	2.4222
C8	2.5000	2.8130	2.4200	1.3933	1.5374	2.0956	1.4597		3.5148	3.9093	3.4122	2.2018	2.4222	3.1890
H9	1.0956	2.2257	3.4927	4.0470	4.2657	3.3246	2.2018	3.5148		2.5383	4.3891	5.1421	5.3572	3.6799
H10	2.2080	1.0964	2.1715	3.4979	5.2797	4.9408	3.4122	3.9093	2.5383		2.4934	4.3891	6.2961	5.6825
H11	3.4979	2.1715	1.0964	2.2080	4.9408	5.2797	3.9093	3.4122	4.3891	2.4934		2.5383	5.6825	6.2961
H12	4.0470	3.4927	2.2257	1.0956	3.3246	4.2657	3.5148	2.2018	5.1421	4.3891	2.5383		3.6799	5.3572
H13	4.5633	5.2030	4.7872	3.4819	1.0942	2.3005	3.1890	2.4222	5.3572	6.2961	5.6825	3.6799		2.9477
H14	3.4819	4.7872	5.2030	4.5633	2.3005	1.0942	2.4222	3.1890	3.6799	5.6825	6.2961	5.3572	2.9477

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.818	C1	C2	H10	118.544
C1	C7	C6	148.941	C1	C7	N8	122.372
C2	C1	C7	115.809	C2	C1	H9	120.213
C2	C3	C4	121.818	C2	C3	H11	119.637
C3	C2	H10	119.637	C3	C4	N8	115.809
C3	C4	H12	120.213	C4	C3	H11	118.544
C4	N8	C5	148.941	C4	N8	C7	122.372
C5	C6	C7	91.313	C5	C6	H14	135.414
C5	N8	C7	88.687	C6	C5	N8	91.313
C6	C5	H13	135.414	C6	C7	N8	88.687
C7	C1	H9	123.978	C7	C6	H14	133.272
N8	C4	H12	123.978	N8	C5	H13	133.272

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2/CEP-31G*

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/CEP-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)