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	hartrees
Energy at 0K	-304.284746
Energy at 298.15K	-304.290119
HF Energy	-304.284746
Nuclear repulsion energy	310.235529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3554	3139	5.71
2	A₁	3523	3111	7.99
3	A₁	3511	3101	0.00
4	A₁	1858	1641	0.79
5	A₁	1725	1523	0.84
6	A₁	1616	1427	0.57
7	A₁	1550	1369	25.15
8	A₁	1267	1119	0.43
9	A₁	1182	1044	0.40
10	A₁	1132	1000	1.08
11	A₁	1046	924	0.16
12	A₁	876	774	0.07
13	A₁	576	508	0.05
14	A₂	1056	933	0.00
15	A₂	975	861	0.00
16	A₂	942	832	0.00
17	A₂	812	717	0.00
18	A₂	611	540	0.00
19	A₂	309	273	0.00
20	B₁	988	873	4.46
21	B₁	806	712	50.28
22	B₁	776	686	2.96
23	B₁	379	335	0.95
24	B₁	248	219	4.75
25	B₂	3517	3106	9.66
26	B₂	3506	3096	30.52
27	B₂	3495	3086	0.03
28	B₂	1800	1589	0.02
29	B₂	1580	1396	8.68
30	B₂	1399	1235	4.94
31	B₂	1339	1183	13.28
32	B₂	1174	1037	0.29
33	B₂	1118	987	3.20
34	B₂	941	831	0.01
35	B₂	699	617	0.07
36	B₂	448	395	1.11

Atom	y (Å)	z (Å)
C1	1.454	-0.625
C2	0.689	-1.862
C3	-0.689	-1.862
C4	-1.454	-0.625
C5	-0.676	2.065
C6	0.676	2.065
C7	0.722	0.527
C8	-0.722	0.527
H9	2.549	-0.657
H10	1.233	-2.812
H11	-1.233	-2.812
H12	-2.549	-0.657
H13	-1.456	2.839
H14	1.456	2.839

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4540	2.4742	2.9079	3.4315	2.8010	1.3647	2.4620	1.0951	2.1978	3.4639	4.0026	4.5245	3.4645
C2	1.4540		1.3782	2.4742	4.1577	3.9274	2.3886	2.7741	2.2156	1.0945	2.1437	3.4545	5.1674	4.7632
C3	2.4742	1.3782		1.4540	3.9274	4.1577	2.7741	2.3886	3.4545	2.1437	1.0945	2.2156	4.7632	5.1674
C4	2.9079	2.4742	1.4540		2.8010	3.4315	2.4620	1.3647	4.0026	3.4639	2.1978	1.0951	3.4645	4.5245
C5	3.4315	4.1577	3.9274	2.8010		1.3514	2.0789	1.5396	4.2200	5.2374	4.9091	3.3046	1.0990	2.2679
C6	2.8010	3.9274	4.1577	3.4315	1.3514		1.5396	2.0789	3.3046	4.9091	5.2374	4.2200	2.2679	1.0990
C7	1.3647	2.3886	2.7741	2.4620	2.0789	1.5396		1.4439	2.1766	3.3773	3.8685	3.4781	3.1769	2.4264
C8	2.4620	2.7741	2.3886	1.3647	1.5396	2.0789	1.4439		3.4781	3.8685	3.3773	2.1766	2.4264	3.1769
H9	1.0951	2.2156	3.4545	4.0026	4.2200	3.3046	2.1766	3.4781		2.5248	4.3520	5.0971	5.3162	3.6631
H10	2.1978	1.0945	2.1437	3.4639	5.2374	4.9091	3.3773	3.8685	2.5248		2.4653	4.3520	6.2581	5.6555
H11	3.4639	2.1437	1.0945	2.1978	4.9091	5.2374	3.8685	3.3773	4.3520	2.4653		2.5248	5.6555	6.2581
H12	4.0026	3.4545	2.2156	1.0951	3.3046	4.2200	3.4781	2.1766	5.0971	4.3520	2.5248		3.6631	5.3162
H13	4.5245	5.1674	4.7632	3.4645	1.0990	2.2679	3.1769	2.4264	5.3162	6.2581	5.6555	3.6631		2.9122
H14	3.4645	4.7632	5.1674	4.5245	2.2679	1.0990	2.4264	3.1769	3.6631	5.6555	6.2581	5.3162	2.9122

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.738	C1	C2	H10	118.486
C1	C7	C6	149.287	C1	C7	N8	122.436
C2	C1	C7	115.827	C2	C1	H9	120.069
C2	C3	C4	121.738	C2	C3	H11	119.776
C3	C2	H10	119.776	C3	C4	N8	115.827
C3	C4	H12	120.069	C4	C3	H11	118.486
C4	N8	C5	149.287	C4	N8	C7	122.436
C5	C6	C7	91.722	C5	C6	H14	135.247
C5	N8	C7	88.278	C6	C5	N8	91.722
C6	C5	H13	135.247	C6	C7	N8	88.278
C7	C1	H9	124.104	C7	C6	H14	133.031
N8	C4	H12	124.104	N8	C5	H13	133.031

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HSEh1PBE/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	-0.084
3	C	-0.084
4	C	-0.100
5	C	-0.076
6	C	-0.076
7	C	-0.002
8	C	-0.002
9	H	0.086
10	H	0.082
11	H	0.082
12	H	0.086
13	H	0.093
14	H	0.093

<r²>	221.432
(<r²>)^1/2	14.881

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)