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	hartrees
Energy at 0K	-308.342851
Energy at 298.15K	-308.348531
HF Energy	-308.342851
Nuclear repulsion energy	313.599266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3118	9.21
2	A₁	3201	3078	12.79
3	A₁	3186	3063	8.53
4	A₁	1711	1646	3.19
5	A₁	1581	1520	1.67
6	A₁	1509	1451	3.03
7	A₁	1445	1389	10.06
8	A₁	1186	1141	0.04
9	A₁	1109	1067	0.13
10	A₁	1067	1026	0.56
11	A₁	985	948	5.25
12	A₁	822	790	0.51
13	A₁	548	527	0.24
14	A₂	979	942	0.00
15	A₂	929	893	0.00
16	A₂	886	852	0.00
17	A₂	786	756	0.00
18	A₂	588	566	0.00
19	A₂	296	285	0.00
20	B₁	925	890	8.36
21	B₁	752	723	107.71
22	B₁	723	695	0.26
23	B₁	361	347	2.83
24	B₁	232	223	12.28
25	B₂	3212	3089	1.69
26	B₂	3193	3071	27.04
27	B₂	3174	3052	0.00
28	B₂	1660	1597	0.32
29	B₂	1461	1405	4.19
30	B₂	1305	1255	4.63
31	B₂	1256	1207	13.23
32	B₂	1099	1057	2.63
33	B₂	1056	1016	0.54
34	B₂	875	842	0.56
35	B₂	655	629	0.78
36	B₂	421	405	4.18

Atom	y (Å)	z (Å)
C1	1.436	-0.617
C2	0.682	-1.838
C3	-0.682	-1.838
C4	-1.436	-0.617
C5	-0.672	2.035
C6	0.672	2.035
C7	0.714	0.524
C8	-0.714	0.524
H9	2.519	-0.645
H10	1.218	-2.779
H11	-1.218	-2.779
H12	-2.519	-0.645
H13	-1.439	2.796
H14	1.439	2.796

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4349	2.4444	2.8712	3.3868	2.7589	1.3499	2.4332	1.0834	2.1729	3.4231	3.9543	4.4615	3.4121
C2	1.4349		1.3639	2.4444	4.1021	3.8722	2.3619	2.7432	2.1896	1.0831	2.1206	3.4154	5.0955	4.6946
C3	2.4444	1.3639		1.4349	3.8722	4.1021	2.7432	2.3619	3.4154	2.1206	1.0831	2.1896	4.6946	5.0955
C4	2.8712	2.4444	1.4349		2.7589	3.3868	2.4332	1.3499	3.9543	3.4231	2.1729	1.0834	3.4121	4.4615
C5	3.3868	4.1021	3.8722	2.7589		1.3439	2.0498	1.5111	4.1668	5.1711	4.8441	3.2547	1.0804	2.2438
C6	2.7589	3.8722	4.1021	3.3868	1.3439		1.5111	2.0498	3.2547	4.8441	5.1711	4.1668	2.2438	1.0804
C7	1.3499	2.3619	2.7432	2.4332	2.0498	1.5111		1.4274	2.1507	3.3410	3.8263	3.4374	3.1294	2.3844
C8	2.4332	2.7432	2.3619	1.3499	1.5111	2.0498	1.4274		3.4374	3.8263	3.3410	2.1507	2.3844	3.1294
H9	1.0834	2.1896	3.4154	3.9543	4.1668	3.2547	2.1507	3.4374		2.4982	4.3030	5.0373	5.2443	3.6064
H10	2.1729	1.0831	2.1206	3.4231	5.1711	4.8441	3.3410	3.8263	2.4982		2.4368	4.3030	6.1751	5.5785
H11	3.4231	2.1206	1.0831	2.1729	4.8441	5.1711	3.8263	3.3410	4.3030	2.4368		2.4982	5.5785	6.1751
H12	3.9543	3.4154	2.1896	1.0834	3.2547	4.1668	3.4374	2.1507	5.0373	4.3030	2.4982		3.6064	5.2443
H13	4.4615	5.0955	4.6946	3.4121	1.0804	2.2438	3.1294	2.3844	5.2443	6.1751	5.5785	3.6064		2.8778
H14	3.4121	4.6946	5.0955	4.4615	2.2438	1.0804	2.3844	3.1294	3.6064	5.5785	6.1751	5.2443	2.8778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.683	C1	C2	H10	118.632
C1	C7	C6	149.255	C1	C7	N8	122.329
C2	C1	C7	115.988	C2	C1	H9	120.153
C2	C3	C4	121.683	C2	C3	H11	119.686
C3	C2	H10	119.686	C3	C4	N8	115.988
C3	C4	H12	120.153	C4	C3	H11	118.632
C4	N8	C5	149.255	C4	N8	C7	122.329
C5	C6	C7	91.584	C5	C6	H14	135.228
C5	N8	C7	88.416	C6	C5	N8	91.584
C6	C5	H13	135.228	C6	C7	N8	88.416
C7	C1	H9	123.859	C7	C6	H14	133.188
N8	C4	H12	123.859	N8	C5	H13	133.188

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3PW91/cc-pVTZ

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	-0.112
3	C	-0.112
4	C	-0.159
5	C	-0.139
6	C	-0.139
7	C	0.087
8	C	0.087
9	H	0.102
10	H	0.109
11	H	0.109
12	H	0.102
13	H	0.112
14	H	0.112

<r²>	219.158
(<r²>)^1/2	14.804

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)