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	hartrees
Energy at 0K	-306.284753
Energy at 298.15K	-306.290503
HF Energy	-306.284753
Nuclear repulsion energy	311.386219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3315	3184	7.22
2	A₁	3245	3116	5.52
3	A₁	3227	3100	9.75
4	A₁	1715	1647	2.45
5	A₁	1565	1503	0.50
6	A₁	1502	1443	0.19
7	A₁	1455	1397	18.00
8	A₁	1237	1188	0.00
9	A₁	1097	1054	0.48
10	A₁	1083	1040	0.30
11	A₁	983	944	2.82
12	A₁	811	779	0.22
13	A₁	558	536	0.03
14	A₂	1015	975	0.00
15	A₂	955	917	0.00
16	A₂	913	877	0.00
17	A₂	797	766	0.00
18	A₂	599	575	0.00
19	A₂	304	292	0.00
20	B₁	955	917	11.37
21	B₁	774	743	151.27
22	B₁	742	713	0.58
23	B₁	377	362	4.74
24	B₁	235	225	16.39
25	B₂	3281	3151	0.01
26	B₂	3239	3110	14.24
27	B₂	3213	3085	0.29
28	B₂	1671	1605	0.14
29	B₂	1487	1428	8.29
30	B₂	1340	1287	0.76
31	B₂	1268	1218	15.29
32	B₂	1115	1071	2.16
33	B₂	1076	1033	1.51
34	B₂	880	845	0.05
35	B₂	678	651	0.48
36	B₂	409	393	4.85

Atom	y (Å)	z (Å)
C1	1.443	-0.623
C2	0.685	-1.851
C3	-0.685	-1.851
C4	-1.443	-0.623
C5	-0.678	2.057
C6	0.678	2.057
C7	0.722	0.522
C8	-0.722	0.522
H9	2.527	-0.653
H10	1.224	-2.792
H11	-1.224	-2.792
H12	-2.527	-0.653
H13	-1.445	2.815
H14	1.445	2.815

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4429	2.4573	2.8866	3.4182	2.7872	1.3532	2.4491	1.0839	2.1804	3.4378	3.9702	4.4902	3.4381
C2	1.4429		1.3705	2.4573	4.1390	3.9079	2.3728	2.7584	2.1971	1.0846	2.1284	3.4283	5.1291	4.7273
C3	2.4573	1.3705		1.4429	3.9079	4.1390	2.7584	2.3728	3.4283	2.1284	1.0846	2.1971	4.7273	5.1291
C4	2.8866	2.4573	1.4429		2.7872	3.4182	2.4491	1.3532	3.9702	3.4378	2.1804	1.0839	3.4381	4.4902
C5	3.4182	4.1390	3.9079	2.7872		1.3564	2.0778	1.5360	4.1969	5.2090	4.8800	3.2802	1.0781	2.2543
C6	2.7872	3.9079	4.1390	3.4182	1.3564		1.5360	2.0778	3.2802	4.8800	5.2090	4.1969	2.2543	1.0781
C7	1.3532	2.3728	2.7584	2.4491	2.0778	1.5360		1.4436	2.1534	3.3518	3.8429	3.4543	3.1550	2.4046
C8	2.4491	2.7584	2.3728	1.3532	1.5360	2.0778	1.4436		3.4543	3.8429	3.3518	2.1534	2.4046	3.1550
H9	1.0839	2.1971	3.4283	3.9702	4.1969	3.2802	2.1534	3.4543		2.5054	4.3179	5.0537	5.2725	3.6324
H10	2.1804	1.0846	2.1284	3.4378	5.2090	4.8800	3.3518	3.8429	2.5054		2.4472	4.3179	6.2100	5.6117
H11	3.4378	2.1284	1.0846	2.1804	4.8800	5.2090	3.8429	3.3518	4.3179	2.4472		2.5054	5.6117	6.2100
H12	3.9702	3.4283	2.1971	1.0839	3.2802	4.1969	3.4543	2.1534	5.0537	4.3179	2.5054		3.6324	5.2725
H13	4.4902	5.1291	4.7273	3.4381	1.0781	2.2543	3.1550	2.4046	5.2725	6.2100	5.6117	3.6324		2.8899
H14	3.4381	4.7273	5.1291	4.4902	2.2543	1.0781	2.4046	3.1550	3.6324	5.6117	6.2100	5.2725	2.8899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.692	C1	C2	H10	118.547
C1	C7	C6	149.404	C1	C7	N8	122.222
C2	C1	C7	116.085	C2	C1	H9	120.133
C2	C3	C4	121.692	C2	C3	H11	119.760
C3	C2	H10	119.760	C3	C4	N8	116.085
C3	C4	H12	120.133	C4	C3	H11	118.547
C4	N8	C5	149.404	C4	N8	C7	122.222
C5	C6	C7	91.626	C5	C6	H14	135.333
C5	N8	C7	88.374	C6	C5	N8	91.626
C6	C5	H13	135.333	C6	C7	N8	88.374
C7	C1	H9	123.781	C7	C6	H14	133.041
N8	C4	H12	123.781	N8	C5	H13	133.041

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBE1PBE/3-21G

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	-0.300
2	C	-0.217
3	C	-0.217
4	C	-0.300
5	C	-0.163
6	C	-0.163
7	C	0.015
8	C	0.015
9	H	0.222
10	H	0.222
11	H	0.222
12	H	0.222
13	H	0.221
14	H	0.221

<r²>	221.909
(<r²>)^1/2	14.897

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)