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	hartrees
Energy at 0K	-308.434505
Energy at 298.15K	-308.440149
HF Energy	-308.434505
Nuclear repulsion energy	312.454260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3128	11.54
2	A₁	3189	3083	16.69
3	A₁	3173	3068	10.98
4	A₁	1697	1640	3.27
5	A₁	1569	1517	1.69
6	A₁	1491	1442	2.60
7	A₁	1438	1390	10.88
8	A₁	1189	1149	0.00
9	A₁	1097	1060	0.03
10	A₁	1063	1028	0.59
11	A₁	974	942	4.67
12	A₁	815	788	0.47
13	A₁	549	531	0.20
14	A₂	970	938	0.00
15	A₂	922	891	0.00
16	A₂	881	852	0.00
17	A₂	779	753	0.00
18	A₂	584	565	0.00
19	A₂	298	288	0.00
20	B₁	917	886	7.97
21	B₁	749	724	110.33
22	B₁	718	694	2.17
23	B₁	363	351	2.82
24	B₁	229	221	12.74
25	B₂	3205	3099	2.38
26	B₂	3181	3076	34.42
27	B₂	3162	3057	0.00
28	B₂	1648	1594	0.23
29	B₂	1459	1410	4.45
30	B₂	1305	1261	3.24
31	B₂	1252	1211	13.31
32	B₂	1094	1057	2.53
33	B₂	1052	1017	0.70
34	B₂	873	844	0.47
35	B₂	658	636	0.72
36	B₂	418	405	4.25

Atom	y (Å)	z (Å)
C1	1.440	-0.619
C2	0.684	-1.847
C3	-0.684	-1.847
C4	-1.440	-0.619
C5	-0.674	2.044
C6	0.674	2.044
C7	0.717	0.526
C8	-0.717	0.526
H9	2.524	-0.648
H10	1.222	-2.788
H11	-1.222	-2.788
H12	-2.524	-0.648
H13	-1.442	2.806
H14	1.442	2.806

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4416	2.4538	2.8802	3.4002	2.7709	1.3546	2.4422	1.0846	2.1802	3.4343	3.9645	4.4756	3.4246
C2	1.4416		1.3690	2.4538	4.1211	3.8907	2.3733	2.7560	2.1960	1.0844	2.1267	3.4255	5.1151	4.7135
C3	2.4538	1.3690		1.4416	3.8907	4.1211	2.7560	2.3733	3.4255	2.1267	1.0844	2.1960	4.7135	5.1151
C4	2.8802	2.4538	1.4416		2.7709	3.4002	2.4422	1.3546	3.9645	3.4343	2.1802	1.0846	3.4246	4.4756
C5	3.4002	4.1211	3.8907	2.7709		1.3483	2.0587	1.5182	4.1803	5.1911	4.8633	3.2662	1.0811	2.2485
C6	2.7709	3.8907	4.1211	3.4002	1.3483		1.5182	2.0587	3.2662	4.8633	5.1911	4.1803	2.2485	1.0811
C7	1.3546	2.3733	2.7560	2.4422	2.0587	1.5182		1.4338	2.1552	3.3530	3.8403	3.4473	3.1390	2.3916
C8	2.4422	2.7560	2.3733	1.3546	1.5182	2.0587	1.4338		3.4473	3.8403	3.3530	2.1552	2.3916	3.1390
H9	1.0846	2.1960	3.4255	3.9645	4.1803	3.2662	2.1552	3.4473		2.5054	4.3151	5.0486	5.2585	3.6190
H10	2.1802	1.0844	2.1267	3.4343	5.1911	4.8633	3.3530	3.8403	2.5054		2.4448	4.3151	6.1958	5.5982
H11	3.4343	2.1267	1.0844	2.1802	4.8633	5.1911	3.8403	3.3530	4.3151	2.4448		2.5054	5.5982	6.1958
H12	3.9645	3.4255	2.1960	1.0846	3.2662	4.1803	3.4473	2.1552	5.0486	4.3151	2.5054		3.6190	5.2585
H13	4.4756	5.1151	4.7135	3.4246	1.0811	2.2485	3.1390	2.3916	5.2585	6.1958	5.5982	3.6190		2.8830
H14	3.4246	4.7135	5.1151	4.4756	2.2485	1.0811	2.3916	3.1390	3.6190	5.5982	6.1958	5.2585	2.8830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.610	C1	C2	H10	118.653
C1	C7	C6	149.345	C1	C7	N8	122.269
C2	C1	C7	116.122	C2	C1	H9	120.094
C2	C3	C4	121.610	C2	C3	H11	119.738
C3	C2	H10	119.738	C3	C4	N8	116.122
C3	C4	H12	120.094	C4	C3	H11	118.653
C4	N8	C5	149.345	C4	N8	C7	122.269
C5	C6	C7	91.614	C5	C6	H14	135.217
C5	N8	C7	88.386	C6	C5	N8	91.614
C6	C5	H13	135.217	C6	C7	N8	88.386
C7	C1	H9	123.784	C7	C6	H14	133.169
N8	C4	H12	123.784	N8	C5	H13	133.169

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/6-311G**

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	-0.093
2	C	-0.102
3	C	-0.102
4	C	-0.093
5	C	-0.087
6	C	-0.087
7	C	0.001
8	C	0.001
9	H	0.091
10	H	0.094
11	H	0.094
12	H	0.091
13	H	0.096
14	H	0.096

<r²>	220.853
(<r²>)^1/2	14.861

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)