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	hartrees
Energy at 0K	-308.360320
Energy at 298.15K	-308.365925
HF Energy	-308.360320
Nuclear repulsion energy	311.991457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3122	15.46
2	A₁	3210	3075	19.12
3	A₁	3194	3060	13.55
4	A₁	1715	1643	2.76
5	A₁	1590	1523	1.18
6	A₁	1510	1446	1.93
7	A₁	1456	1395	9.59
8	A₁	1198	1148	0.01
9	A₁	1108	1062	0.11
10	A₁	1078	1032	0.38
11	A₁	985	943	3.45
12	A₁	820	786	0.35
13	A₁	550	527	0.16
14	A₂	959	918	0.00
15	A₂	906	868	0.00
16	A₂	873	836	0.00
17	A₂	785	752	0.00
18	A₂	583	558	0.00
19	A₂	300	287	0.00
20	B₁	906	868	7.44
21	B₁	752	721	88.39
22	B₁	724	694	2.48
23	B₁	367	351	1.56
24	B₁	237	227	8.17
25	B₂	3229	3094	2.92
26	B₂	3203	3068	39.47
27	B₂	3182	3048	0.06
28	B₂	1664	1594	0.24
29	B₂	1473	1411	3.37
30	B₂	1318	1263	2.44
31	B₂	1263	1210	11.72
32	B₂	1100	1054	1.64
33	B₂	1052	1007	1.40
34	B₂	873	837	0.30
35	B₂	656	628	0.67
36	B₂	422	404	3.77

Atom	y (Å)	z (Å)
C1	1.443	-0.620
C2	0.686	-1.849
C3	-0.686	-1.849
C4	-1.443	-0.620
C5	-0.675	2.046
C6	0.675	2.046
C7	0.718	0.528
C8	-0.718	0.528
H9	2.530	-0.649
H10	1.226	-2.792
H11	-1.226	-2.792
H12	-2.530	-0.649
H13	-1.445	2.810
H14	1.445	2.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4436	2.4586	2.8857	3.4050	2.7742	1.3577	2.4467	1.0870	2.1833	3.4416	3.9725	4.4833	3.4295
C2	1.4436		1.3726	2.4586	4.1265	3.8954	2.3776	2.7611	2.1996	1.0868	2.1325	3.4325	5.1233	4.7203
C3	2.4586	1.3726		1.4436	3.8954	4.1265	2.7611	2.3776	3.4325	2.1325	1.0868	2.1996	4.7203	5.1233
C4	2.8857	2.4586	1.4436		2.7742	3.4050	2.4467	1.3577	3.9725	3.4416	2.1833	1.0870	3.4295	4.4833
C5	3.4050	4.1265	3.8954	2.7742		1.3505	2.0604	1.5187	4.1874	5.1988	4.8697	3.2714	1.0841	2.2534
C6	2.7742	3.8954	4.1265	3.4050	1.3505		1.5187	2.0604	3.2714	4.8697	5.1988	4.1874	2.2534	1.0841
C7	1.3577	2.3776	2.7611	2.4467	2.0604	1.5187		1.4357	2.1605	3.3591	3.8477	3.4541	3.1437	2.3946
C8	2.4467	2.7611	2.3776	1.3577	1.5187	2.0604	1.4357		3.4541	3.8477	3.3591	2.1605	2.3946	3.1437
H9	1.0870	2.1996	3.4325	3.9725	4.1874	3.2714	2.1605	3.4541		2.5084	4.3245	5.0590	5.2685	3.6248
H10	2.1833	1.0868	2.1325	3.4416	5.1988	4.8697	3.3591	3.8477	2.5084		2.4528	4.3245	6.2063	5.6063
H11	3.4416	2.1325	1.0868	2.1833	4.8697	5.1988	3.8477	3.3591	4.3245	2.4528		2.5084	5.6063	6.2063
H12	3.9725	3.4325	2.1996	1.0870	3.2714	4.1874	3.4541	2.1605	5.0590	4.3245	2.5084		3.6248	5.2685
H13	4.4833	5.1233	4.7203	3.4295	1.0841	2.2534	3.1437	2.3946	5.2685	6.2063	5.6063	3.6248		2.8896
H14	3.4295	4.7203	5.1233	4.4833	2.2534	1.0841	2.3946	3.1437	3.6248	5.6063	6.2063	5.2685	2.8896

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.606	C1	C2	H10	118.591
C1	C7	C6	149.329	C1	C7	N8	122.277
C2	C1	C7	116.117	C2	C1	H9	120.068
C2	C3	C4	121.606	C2	C3	H11	119.802
C3	C2	H10	119.802	C3	C4	N8	116.117
C3	C4	H12	120.068	C4	C3	H11	118.591
C4	N8	C5	149.329	C4	N8	C7	122.277
C5	C6	C7	91.606	C5	C6	H14	135.222
C5	N8	C7	88.394	C6	C5	N8	91.606
C6	C5	H13	135.222	C6	C7	N8	88.394
C7	C1	H9	123.815	C7	C6	H14	133.172
N8	C4	H12	123.815	N8	C5	H13	133.172

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYPultrafine/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	-0.249
2	C	-0.133
3	C	-0.133
4	C	-0.249
5	C	-0.165
6	C	-0.165
7	C	0.147
8	C	0.147
9	H	0.130
10	H	0.126
11	H	0.126
12	H	0.130
13	H	0.145
14	H	0.145

<r²>	220.875
(<r²>)^1/2	14.862

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)