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	hartrees
Energy at 0K	-308.490136
Energy at 298.15K	-308.495779
HF Energy	-308.490136
Nuclear repulsion energy	312.925848

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3225	3123	13.80
2	A₁	3185	3084	17.56
3	A₁	3168	3068	10.12
4	A₁	1694	1641	2.75
5	A₁	1565	1515	2.24
6	A₁	1494	1447	2.67
7	A₁	1442	1397	8.48
8	A₁	1187	1149	0.06
9	A₁	1103	1068	0.16
10	A₁	1072	1038	0.32
11	A₁	979	948	4.55
12	A₁	813	787	0.40
13	A₁	543	526	0.24
14	A₂	974	943	0.00
15	A₂	921	892	0.00
16	A₂	882	854	0.00
17	A₂	777	752	0.00
18	A₂	584	565	0.00
19	A₂	294	284	0.00
20	B₁	921	892	7.23
21	B₁	752	728	103.37
22	B₁	724	701	0.14
23	B₁	357	345	2.64
24	B₁	230	223	11.70
25	B₂	3195	3094	3.32
26	B₂	3177	3076	36.79
27	B₂	3156	3056	0.01
28	B₂	1641	1589	0.24
29	B₂	1462	1415	3.94
30	B₂	1309	1267	3.73
31	B₂	1259	1219	12.80
32	B₂	1095	1060	2.44
33	B₂	1052	1019	0.86
34	B₂	871	844	0.44
35	B₂	649	628	0.78
36	B₂	417	404	4.00

Atom	y (Å)	z (Å)
C1	1.445	-0.619
C2	0.685	-1.841
C3	-0.685	-1.841
C4	-1.445	-0.619
C5	-0.674	2.040
C6	0.674	2.040
C7	0.714	0.522
C8	-0.714	0.522
H9	2.528	-0.647
H10	1.221	-2.783
H11	-1.221	-2.783
H12	-2.528	-0.647
H13	-1.431	2.812
H14	1.431	2.812

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4391	2.4557	2.8892	3.3997	2.7685	1.3546	2.4417	1.0838	2.1756	3.4338	3.9727	4.4766	3.4305
C2	1.4391		1.3704	2.4557	4.1125	3.8815	2.3634	2.7464	2.1958	1.0836	2.1265	3.4279	5.1117	4.7124
C3	2.4557	1.3704		1.4391	3.8815	4.1125	2.7464	2.3634	3.4279	2.1265	1.0836	2.1958	4.7124	5.1117
C4	2.8892	2.4557	1.4391		2.7685	3.3997	2.4417	1.3546	3.9727	3.4338	2.1756	1.0838	3.4305	4.4766
C5	3.3997	4.1125	3.8815	2.7685		1.3474	2.0571	1.5188	4.1802	5.1821	4.8541	3.2652	1.0813	2.2421
C6	2.7685	3.8815	4.1125	3.3997	1.3474		1.5188	2.0571	3.2652	4.8541	5.1821	4.1802	2.2421	1.0813
C7	1.3546	2.3634	2.7464	2.4417	2.0571	1.5188		1.4284	2.1581	3.3435	3.8300	3.4466	3.1379	2.3994
C8	2.4417	2.7464	2.3634	1.3546	1.5188	2.0571	1.4284		3.4466	3.8300	3.3435	2.1581	2.3994	3.1379
H9	1.0838	2.1958	3.4279	3.9727	4.1802	3.2652	2.1581	3.4466		2.5035	4.3150	5.0561	5.2576	3.6286
H10	2.1756	1.0836	2.1265	3.4338	5.1821	4.8541	3.3435	3.8300	2.5035		2.4429	4.3150	6.1917	5.5985
H11	3.4338	2.1265	1.0836	2.1756	4.8541	5.1821	3.8300	3.3435	4.3150	2.4429		2.5035	5.5985	6.1917
H12	3.9727	3.4279	2.1958	1.0838	3.2652	4.1802	3.4466	2.1581	5.0561	4.3150	2.5035		3.6286	5.2576
H13	4.4766	5.1117	4.7124	3.4305	1.0813	2.2421	3.1379	2.3994	5.2576	6.1917	5.5985	3.6286		2.8630
H14	3.4305	4.7124	5.1117	4.4766	2.2421	1.0813	2.3994	3.1379	3.6286	5.5985	6.1917	5.2576	2.8630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.850	C1	C2	H10	118.488
C1	C7	C6	148.895	C1	C7	N8	122.632
C2	C1	C7	115.518	C2	C1	H9	120.341
C2	C3	C4	121.850	C2	C3	H11	119.662
C3	C2	H10	119.662	C3	C4	N8	115.518
C3	C4	H12	120.341	C4	C3	H11	118.488
C4	N8	C5	148.895	C4	N8	C7	122.632
C5	C6	C7	91.527	C5	C6	H14	134.489
C5	N8	C7	88.473	C6	C5	N8	91.527
C6	C5	H13	134.489	C6	C7	N8	88.473
C7	C1	H9	124.140	C7	C6	H14	133.984
N8	C4	H12	124.140	N8	C5	H13	133.984

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: TPSSh/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	-0.115
2	C	-0.094
3	C	-0.094
4	C	-0.115
5	C	-0.133
6	C	-0.133
7	C	0.074
8	C	0.074
9	H	0.080
10	H	0.090
11	H	0.090
12	H	0.080
13	H	0.098
14	H	0.098

<r²>	220.057
(<r²>)^1/2	14.834

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)