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	hartrees
Energy at 0K	-307.983845
Energy at 298.15K	-307.989235
HF Energy	-307.983845
Nuclear repulsion energy	310.424547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3147	11.86
2	A₁	3141	3105	15.10
3	A₁	3125	3090	8.47
4	A₁	1661	1642	1.39
5	A₁	1525	1507	3.88
6	A₁	1479	1462	2.22
7	A₁	1402	1386	7.25
8	A₁	1155	1141	0.01
9	A₁	1084	1072	0.00
10	A₁	1035	1023	1.68
11	A₁	969	958	4.79
12	A₁	800	791	0.07
13	A₁	533	527	0.20
14	A₂	926	915	0.00
15	A₂	872	862	0.00
16	A₂	836	826	0.00
17	A₂	743	735	0.00
18	A₂	560	554	0.00
19	A₂	283	280	0.00
20	B₁	878	868	7.72
21	B₁	716	708	126.34
22	B₁	687	679	2.79
23	B₁	347	343	2.86
24	B₁	221	219	12.92
25	B₂	3154	3118	2.40
26	B₂	3132	3097	32.04
27	B₂	3115	3079	0.09
28	B₂	1603	1585	0.19
29	B₂	1414	1398	2.53
30	B₂	1263	1248	4.66
31	B₂	1212	1198	12.44
32	B₂	1070	1058	2.51
33	B₂	1018	1006	0.91
34	B₂	844	834	0.48
35	B₂	633	626	0.87
36	B₂	410	405	4.25

Atom	y (Å)	z (Å)
C1	1.452	-0.623
C2	0.692	-1.857
C3	-0.692	-1.857
C4	-1.452	-0.623
C5	-0.682	2.053
C6	0.682	2.053
C7	0.722	0.534
C8	-0.722	0.534
H9	2.547	-0.654
H10	1.236	-2.807
H11	-1.236	-2.807
H12	-2.547	-0.654
H13	-1.459	2.821
H14	1.459	2.821

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4492	2.4734	2.9042	3.4232	2.7852	1.3682	2.4627	1.0952	2.1945	3.4631	3.9991	4.5094	3.4440
C2	1.4492		1.3834	2.4734	4.1446	3.9104	2.3909	2.7774	2.2113	1.0948	2.1488	3.4549	5.1484	4.7402
C3	2.4734	1.3834		1.4492	3.9104	4.1446	2.7774	2.3909	3.4549	2.1488	1.0948	2.2113	4.7402	5.1484
C4	2.9042	2.4734	1.4492		2.7852	3.4232	2.4627	1.3682	3.9991	3.4631	2.1945	1.0952	3.4440	4.5094
C5	3.4232	4.1446	3.9104	2.7852		1.3637	2.0688	1.5201	4.2133	5.2250	4.8918	3.2872	1.0920	2.2740
C6	2.7852	3.9104	4.1446	3.4232	1.3637		1.5201	2.0688	3.2872	4.8918	5.2250	4.2133	2.2740	1.0920
C7	1.3682	2.3909	2.7774	2.4627	2.0688	1.5201		1.4438	2.1772	3.3801	3.8721	3.4777	3.1600	2.4028
C8	2.4627	2.7774	2.3909	1.3682	1.5201	2.0688	1.4438		3.4777	3.8721	3.3801	2.1772	2.4028	3.1600
H9	1.0952	2.2113	3.4549	3.9991	4.2133	3.2872	2.1772	3.4777		2.5213	4.3526	5.0937	5.3024	3.6407
H10	2.1945	1.0948	2.1488	3.4631	5.2250	4.8918	3.3801	3.8721	2.5213		2.4713	4.3526	6.2396	5.6322
H11	3.4631	2.1488	1.0948	2.1945	4.8918	5.2250	3.8721	3.3801	4.3526	2.4713		2.5213	5.6322	6.2396
H12	3.9991	3.4549	2.2113	1.0952	3.2872	4.2133	3.4777	2.1772	5.0937	4.3526	2.5213		3.6407	5.3024
H13	4.5094	5.1484	4.7402	3.4440	1.0920	2.2740	3.1600	2.4028	5.3024	6.2396	5.6322	3.6407		2.9175
H14	3.4440	4.7402	5.1484	4.5094	2.2740	1.0920	2.4028	3.1600	3.6407	5.6322	6.2396	5.3024	2.9175

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.647	C1	C2	H10	118.558
C1	C7	C6	149.253	C1	C7	N8	122.256
C2	C1	C7	116.097	C2	C1	H9	120.063
C2	C3	C4	121.647	C2	C3	H11	119.794
C3	C2	H10	119.794	C3	C4	N8	116.097
C3	C4	H12	120.063	C4	C3	H11	118.558
C4	N8	C5	149.253	C4	N8	C7	122.256
C5	C6	C7	91.509	C5	C6	H14	135.352
C5	N8	C7	88.491	C6	C5	N8	91.509
C6	C5	H13	135.352	C6	C7	N8	88.491
C7	C1	H9	123.840	C7	C6	H14	133.139
N8	C4	H12	123.840	N8	C5	H13	133.139

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/6-31+G**

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	-0.159
2	C	-0.021
3	C	-0.021
4	C	-0.159
5	C	-0.180
6	C	-0.180
7	C	-0.080
8	C	-0.080
9	H	0.146
10	H	0.140
11	H	0.140
12	H	0.146
13	H	0.154
14	H	0.154

<r²>	223.549
(<r²>)^1/2	14.952

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)