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	hartrees
Energy at 0K	-308.017584
Energy at 298.15K	-308.023221
HF Energy	-308.017584
Nuclear repulsion energy	312.932199

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3126	12.76
2	A₁	3239	3080	14.84
3	A₁	3223	3065	11.94
4	A₁	1742	1657	3.07
5	A₁	1613	1534	0.70
6	A₁	1540	1464	2.18
7	A₁	1466	1394	10.84
8	A₁	1200	1142	0.01
9	A₁	1129	1073	0.06
10	A₁	1080	1027	0.78
11	A₁	1003	953	3.90
12	A₁	833	792	0.35
13	A₁	553	525	0.13
14	A₂	967	920	0.00
15	A₂	916	871	0.00
16	A₂	881	838	0.00
17	A₂	783	745	0.00
18	A₂	584	556	0.00
19	A₂	297	283	0.00
20	B₁	914	869	8.35
21	B₁	756	719	103.86
22	B₁	728	693	0.67
23	B₁	364	346	1.76
24	B₁	238	226	9.90
25	B₂	3256	3097	2.03
26	B₂	3232	3074	31.75
27	B₂	3211	3053	0.06
28	B₂	1690	1607	0.44
29	B₂	1481	1409	3.77
30	B₂	1321	1256	4.52
31	B₂	1266	1204	12.13
32	B₂	1113	1059	1.74
33	B₂	1060	1008	1.12
34	B₂	880	837	0.52
35	B₂	656	624	0.77
36	B₂	427	406	4.11

Atom	y (Å)	z (Å)
C1	1.439	-0.618
C2	0.684	-1.842
C3	-0.684	-1.842
C4	-1.439	-0.618
C5	-0.673	2.038
C6	0.673	2.038
C7	0.715	0.527
C8	-0.715	0.527
H9	2.525	-0.647
H10	1.224	-2.785
H11	-1.224	-2.785
H12	-2.525	-0.647
H13	-1.443	2.801
H14	1.443	2.801

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4383	2.4512	2.8783	3.3932	2.7639	1.3545	2.4391	1.0865	2.1779	3.4332	3.9645	4.4716	3.4188
C2	1.4383		1.3687	2.4512	4.1106	3.8800	2.3691	2.7512	2.1950	1.0862	2.1281	3.4250	5.1073	4.7047
C3	2.4512	1.3687		1.4383	3.8800	4.1106	2.7512	2.3691	3.4250	2.1281	1.0862	2.1950	4.7047	5.1073
C4	2.8783	2.4512	1.4383		2.7639	3.3932	2.4391	1.3545	3.9645	3.4332	2.1779	1.0865	3.4188	4.4716
C5	3.3932	4.1106	3.8800	2.7639		1.3464	2.0518	1.5116	4.1758	5.1824	4.8541	3.2615	1.0840	2.2496
C6	2.7639	3.8800	4.1106	3.3932	1.3464		1.5116	2.0518	3.2615	4.8541	5.1824	4.1758	2.2496	1.0840
C7	1.3545	2.3691	2.7512	2.4391	2.0518	1.5116		1.4295	2.1576	3.3506	3.8373	3.4460	3.1350	2.3880
C8	2.4391	2.7512	2.3691	1.3545	1.5116	2.0518	1.4295		3.4460	3.8373	3.3506	2.1576	2.3880	3.1350
H9	1.0865	2.1950	3.4250	3.9645	4.1758	3.2615	2.1576	3.4460		2.5033	4.3157	5.0505	5.2569	3.6137
H10	2.1779	1.0862	2.1281	3.4332	5.1824	4.8541	3.3506	3.8373	2.5033		2.4471	4.3157	6.1898	5.5903
H11	3.4332	2.1281	1.0862	2.1779	4.8541	5.1824	3.8373	3.3506	4.3157	2.4471		2.5033	5.5903	6.1898
H12	3.9645	3.4250	2.1950	1.0865	3.2615	4.1758	3.4460	2.1576	5.0505	4.3157	2.5033		3.6137	5.2569
H13	4.4716	5.1073	4.7047	3.4188	1.0840	2.2496	3.1350	2.3880	5.2569	6.1898	5.5903	3.6137		2.8861
H14	3.4188	4.7047	5.1073	4.4716	2.2496	1.0840	2.3880	3.1350	3.6137	5.5903	6.1898	5.2569	2.8861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.654	C1	C2	H10	118.581
C1	C7	C6	149.246	C1	C7	N8	122.331
C2	C1	C7	116.015	C2	C1	H9	120.124
C2	C3	C4	121.654	C2	C3	H11	119.765
C3	C2	H10	119.765	C3	C4	N8	116.015
C3	C4	H12	120.124	C4	C3	H11	118.581
C4	N8	C5	149.246	C4	N8	C7	122.331
C5	C6	C7	91.577	C5	C6	H14	135.248
C5	N8	C7	88.423	C6	C5	N8	91.577
C6	C5	H13	135.248	C6	C7	N8	88.423
C7	C1	H9	123.861	C7	C6	H14	133.175
N8	C4	H12	123.861	N8	C5	H13	133.175

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HSEh1PBE/6-31G*

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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Number	Element	Mulliken
1	C	-0.265
2	C	-0.172
3	C	-0.172
4	C	-0.265
5	C	-0.181
6	C	-0.181
7	C	0.108
8	C	0.108
9	H	0.168
10	H	0.162
11	H	0.162
12	H	0.168
13	H	0.180
14	H	0.180

<r²>	219.454
(<r²>)^1/2	14.814

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)