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	hartrees
Energy at 0K	-304.258676
Energy at 298.15K	-304.264059
HF Energy	-304.258676
Nuclear repulsion energy	310.354237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3558	3138	6.11
2	A₁	3526	3110	8.41
3	A₁	3514	3100	0.00
4	A₁	1863	1643	0.81
5	A₁	1728	1525	0.88
6	A₁	1619	1428	0.61
7	A₁	1553	1370	25.52
8	A₁	1268	1119	0.43
9	A₁	1184	1044	0.38
10	A₁	1133	1000	1.04
11	A₁	1048	925	0.18
12	A₁	878	775	0.08
13	A₁	576	508	0.05
14	A₂	1058	934	0.00
15	A₂	977	862	0.00
16	A₂	944	833	0.00
17	A₂	814	718	0.00
18	A₂	612	540	0.00
19	A₂	309	273	0.00
20	B₁	990	874	4.49
21	B₁	808	713	50.79
22	B₁	778	686	2.82
23	B₁	380	335	0.97
24	B₁	249	219	4.76
25	B₂	3520	3105	10.17
26	B₂	3509	3095	31.66
27	B₂	3498	3085	0.05
28	B₂	1805	1592	0.01
29	B₂	1583	1396	8.80
30	B₂	1400	1235	5.18
31	B₂	1341	1183	13.28
32	B₂	1176	1038	0.29
33	B₂	1119	987	3.18
34	B₂	942	831	0.01
35	B₂	699	617	0.07
36	B₂	448	395	1.11

Atom	y (Å)	z (Å)
C1	1.453	-0.625
C2	0.689	-1.861
C3	-0.689	-1.861
C4	-1.453	-0.625
C5	-0.675	2.065
C6	0.675	2.065
C7	0.722	0.526
C8	-0.722	0.526
H9	2.548	-0.657
H10	1.232	-2.811
H11	-1.232	-2.811
H12	-2.548	-0.657
H13	-1.456	2.838
H14	1.456	2.838

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4532	2.4730	2.9067	3.4301	2.8000	1.3640	2.4607	1.0948	2.1968	3.4624	4.0011	4.5228	3.4633
C2	1.4532		1.3774	2.4730	4.1557	3.9255	2.3870	2.7723	2.2148	1.0942	2.1427	3.4531	5.1652	4.7613
C3	2.4730	1.3774		1.4532	3.9255	4.1557	2.7723	2.3870	3.4531	2.1427	1.0942	2.2148	4.7613	5.1652
C4	2.9067	2.4730	1.4532		2.8000	3.4301	2.4607	1.3640	4.0011	3.4624	2.1968	1.0948	3.4633	4.5228
C5	3.4301	4.1557	3.9255	2.8000		1.3506	2.0782	1.5394	4.2183	5.2351	4.9070	3.3034	1.0988	2.2669
C6	2.8000	3.9255	4.1557	3.4301	1.3506		1.5394	2.0782	3.3034	4.9070	5.2351	4.2183	2.2669	1.0988
C7	1.3640	2.3870	2.7723	2.4607	2.0782	1.5394		1.4431	2.1757	3.3755	3.8665	3.4766	3.1759	2.4260
C8	2.4607	2.7723	2.3870	1.3640	1.5394	2.0782	1.4431		3.4766	3.8665	3.3755	2.1757	2.4260	3.1759
H9	1.0948	2.2148	3.4531	4.0011	4.2183	3.3034	2.1757	3.4766		2.5239	4.3503	5.0954	5.3143	3.6618
H10	2.1968	1.0942	2.1427	3.4624	5.2351	4.9070	3.3755	3.8665	2.5239		2.4640	4.3503	6.2557	5.6534
H11	3.4624	2.1427	1.0942	2.1968	4.9070	5.2351	3.8665	3.3755	4.3503	2.4640		2.5239	5.6534	6.2557
H12	4.0011	3.4531	2.2148	1.0948	3.3034	4.2183	3.4766	2.1757	5.0954	4.3503	2.5239		3.6618	5.3143
H13	4.5228	5.1652	4.7613	3.4633	1.0988	2.2669	3.1759	2.4260	5.3143	6.2557	5.6534	3.6618		2.9111
H14	3.4633	4.7613	5.1652	4.5228	2.2669	1.0988	2.4260	3.1759	3.6618	5.6534	6.2557	5.3143	2.9111

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.747	C1	C2	H10	118.484
C1	C7	C6	149.276	C1	C7	N8	122.447
C2	C1	C7	115.806	C2	C1	H9	120.082
C2	C3	C4	121.747	C2	C3	H11	119.770
C3	C2	H10	119.770	C3	C4	N8	115.806
C3	C4	H12	120.082	C4	C3	H11	118.484
C4	N8	C5	149.276	C4	N8	C7	122.447
C5	C6	C7	91.722	C5	C6	H14	135.245
C5	N8	C7	88.278	C6	C5	N8	91.722
C6	C5	H13	135.245	C6	C7	N8	88.278
C7	C1	H9	124.112	C7	C6	H14	133.033
N8	C4	H12	124.112	N8	C5	H13	133.033

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBE1PBE/STO-3G

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	-0.100
2	C	-0.085
3	C	-0.085
4	C	-0.100
5	C	-0.077
6	C	-0.077
7	C	-0.002
8	C	-0.002
9	H	0.087
10	H	0.083
11	H	0.083
12	H	0.087
13	H	0.094
14	H	0.094

<r²>	221.269
(<r²>)^1/2	14.875

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)