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	hartrees
Energy at 0K	-308.311830
Energy at 298.15K	-308.317516
HF Energy	-308.311830
Nuclear repulsion energy	313.490260

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3127	9.57
2	A₁	3230	3083	12.16
3	A₁	3214	3068	9.58
4	A₁	1733	1654	3.88
5	A₁	1601	1528	0.57
6	A₁	1526	1457	2.02
7	A₁	1451	1386	11.64
8	A₁	1191	1137	0.06
9	A₁	1117	1067	0.19
10	A₁	1079	1030	0.48
11	A₁	993	948	4.30
12	A₁	828	790	0.56
13	A₁	549	524	0.18
14	A₂	966	922	0.00
15	A₂	913	872	0.00
16	A₂	884	844	0.00
17	A₂	794	758	0.00
18	A₂	588	561	0.00
19	A₂	297	284	0.00
20	B₁	912	871	7.16
21	B₁	765	730	87.51
22	B₁	738	705	0.16
23	B₁	364	347	1.99
24	B₁	243	232	9.06
25	B₂	3243	3096	1.31
26	B₂	3222	3076	26.22
27	B₂	3201	3056	0.00
28	B₂	1680	1604	0.27
29	B₂	1465	1399	4.29
30	B₂	1308	1249	4.83
31	B₂	1259	1202	11.99
32	B₂	1105	1055	1.91
33	B₂	1054	1006	0.95
34	B₂	879	840	0.55
35	B₂	654	624	0.82
36	B₂	425	405	3.86

Atom	y (Å)	z (Å)
C1	1.437	-0.616
C2	0.682	-1.838
C3	-0.682	-1.838
C4	-1.437	-0.616
C5	-0.672	2.035
C6	0.672	2.035
C7	0.714	0.524
C8	-0.714	0.524
H9	2.520	-0.645
H10	1.220	-2.779
H11	-1.220	-2.779
H12	-2.520	-0.645
H13	-1.440	2.795
H14	1.440	2.795

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4357	2.4459	2.8736	3.3875	2.7591	1.3501	2.4345	1.0840	2.1733	3.4256	3.9573	4.4626	3.4115
C2	1.4357		1.3646	2.4459	4.1024	3.8725	2.3620	2.7437	2.1909	1.0838	2.1223	3.4174	5.0960	4.6945
C3	2.4459	1.3646		1.4357	3.8725	4.1024	2.7437	2.3620	3.4174	2.1223	1.0838	2.1909	4.6945	5.0960
C4	2.8736	2.4459	1.4357		2.7591	3.3875	2.4345	1.3501	3.9573	3.4256	2.1733	1.0840	3.4115	4.4626
C5	3.3875	4.1024	3.8725	2.7591		1.3440	2.0502	1.5113	4.1683	5.1720	4.8446	3.2557	1.0809	2.2448
C6	2.7591	3.8725	4.1024	3.3875	1.3440		1.5113	2.0502	3.2557	4.8446	5.1720	4.1683	2.2448	1.0809
C7	1.3501	2.3620	2.7437	2.4345	2.0502	1.5113		1.4282	2.1518	3.3413	3.8274	3.4394	3.1303	2.3844
C8	2.4345	2.7437	2.3620	1.3501	1.5113	2.0502	1.4282		3.4394	3.8274	3.3413	2.1518	2.3844	3.1303
H9	1.0840	2.1909	3.4174	3.9573	4.1683	3.2557	2.1518	3.4394		2.4984	4.3060	5.0407	5.2463	3.6062
H10	2.1733	1.0838	2.1223	3.4256	5.1720	4.8446	3.3413	3.8274	2.4984		2.4399	4.3060	6.1762	5.5783
H11	3.4256	2.1223	1.0838	2.1733	4.8446	5.1720	3.8274	3.3413	4.3060	2.4399		2.4984	5.5783	6.1762
H12	3.9573	3.4174	2.1909	1.0840	3.2557	4.1683	3.4394	2.1518	5.0407	4.3060	2.4984		3.6062	5.2463
H13	4.4626	5.0960	4.6945	3.4115	1.0809	2.2448	3.1303	2.3844	5.2463	6.1762	5.5783	3.6062		2.8802
H14	3.4115	4.6945	5.0960	4.4626	2.2448	1.0809	2.3844	3.1303	3.6062	5.5783	6.1762	5.2463	2.8802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.704	C1	C2	H10	118.553
C1	C7	C6	149.232	C1	C7	N8	122.364
C2	C1	C7	115.931	C2	C1	H9	120.165
C2	C3	C4	121.704	C2	C3	H11	119.743
C3	C2	H10	119.743	C3	C4	N8	115.931
C3	C4	H12	120.165	C4	C3	H11	118.553
C4	N8	C5	149.232	C4	N8	C7	122.364
C5	C6	C7	91.596	C5	C6	H14	135.286
C5	N8	C7	88.404	C6	C5	N8	91.596
C6	C5	H13	135.286	C6	C7	N8	88.404
C7	C1	H9	123.904	C7	C6	H14	133.118
N8	C4	H12	123.904	N8	C5	H13	133.118

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.346
2	C	-0.126
3	C	-0.126
4	C	-0.346
5	C	-0.225
6	C	-0.225
7	C	0.294
8	C	0.294
9	H	0.129
10	H	0.127
11	H	0.127
12	H	0.129
13	H	0.147
14	H	0.147

<r²>	218.653
(<r²>)^1/2	14.787

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)