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	hartrees
Energy at 0K	-308.222515
Energy at 298.15K	-308.228131
HF Energy	-308.222515
Nuclear repulsion energy	312.846023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3101	7.78
2	A₁	3233	3061	8.35
3	A₁	3219	3048	11.22
4	A₁	1754	1661	2.78
5	A₁	1632	1545	0.44
6	A₁	1537	1456	2.94
7	A₁	1465	1387	11.90
8	A₁	1198	1135	0.03
9	A₁	1124	1064	0.15
10	A₁	1077	1020	0.31
11	A₁	993	940	3.65
12	A₁	834	790	0.51
13	A₁	550	521	0.11
14	A₂	985	933	0.00
15	A₂	929	880	0.00
16	A₂	894	846	0.00
17	A₂	784	742	0.00
18	A₂	584	553	0.00
19	A₂	290	275	0.00
20	B₁	930	881	8.51
21	B₁	759	719	92.84
22	B₁	718	680	8.84
23	B₁	360	341	1.84
24	B₁	233	220	11.20
25	B₂	3244	3072	0.28
26	B₂	3227	3056	21.15
27	B₂	3206	3036	0.14
28	B₂	1707	1617	0.59
29	B₂	1482	1403	4.19
30	B₂	1318	1248	4.21
31	B₂	1264	1197	12.16
32	B₂	1110	1051	1.34
33	B₂	1056	1000	1.27
34	B₂	878	831	0.48
35	B₂	653	619	0.64
36	B₂	422	400	3.70

Atom	y (Å)	z (Å)
C1	1.439	-0.618
C2	0.683	-1.844
C3	-0.683	-1.844
C4	-1.439	-0.618
C5	-0.671	2.041
C6	0.671	2.041
C7	0.715	0.525
C8	-0.715	0.525
H9	2.525	-0.645
H10	1.222	-2.786
H11	-1.222	-2.786
H12	-2.525	-0.645
H13	-1.440	2.803
H14	1.440	2.803

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4405	2.4515	2.8788	3.3943	2.7671	1.3528	2.4388	1.0855	2.1794	3.4329	3.9640	4.4717	3.4209
C2	1.4405		1.3668	2.4515	4.1139	3.8845	2.3690	2.7508	2.1967	1.0853	2.1255	3.4244	5.1094	4.7083
C3	2.4515	1.3668		1.4405	3.8845	4.1139	2.7508	2.3690	3.4244	2.1255	1.0853	2.1967	4.7083	5.1094
C4	2.8788	2.4515	1.4405		2.7671	3.3943	2.4388	1.3528	3.9640	3.4329	2.1794	1.0855	3.4209	4.4717
C5	3.3943	4.1139	3.8845	2.7671		1.3424	2.0542	1.5164	4.1748	5.1848	4.8582	3.2635	1.0831	2.2451
C6	2.7671	3.8845	4.1139	3.3943	1.3424		1.5164	2.0542	3.2635	4.8582	5.1848	4.1748	2.2451	1.0831
C7	1.3528	2.3690	2.7508	2.4388	2.0542	1.5164		1.4304	2.1549	3.3496	3.8361	3.4447	3.1364	2.3909
C8	2.4388	2.7508	2.3690	1.3528	1.5164	2.0542	1.4304		3.4447	3.8361	3.3496	2.1549	2.3909	3.1364
H9	1.0855	2.1967	3.4244	3.9640	4.1748	3.2635	2.1549	3.4447		2.5058	4.3148	5.0490	5.2550	3.6152
H10	2.1794	1.0853	2.1255	3.4329	5.1848	4.8582	3.3496	3.8361	2.5058		2.4437	4.3148	6.1910	5.5937
H11	3.4329	2.1255	1.0853	2.1794	4.8582	5.1848	3.8361	3.3496	4.3148	2.4437		2.5058	5.5937	6.1910
H12	3.9640	3.4244	2.1967	1.0855	3.2635	4.1748	3.4447	2.1549	5.0490	4.3148	2.5058		3.6152	5.2550
H13	4.4717	5.1094	4.7083	3.4209	1.0831	2.2451	3.1364	2.3909	5.2550	6.1910	5.5937	3.6152		2.8808
H14	3.4209	4.7083	5.1094	4.4717	2.2451	1.0831	2.3909	3.1364	3.6152	5.5937	6.1910	5.2550	2.8808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.656	C1	C2	H10	118.600
C1	C7	C6	149.294	C1	C7	N8	122.368
C2	C1	C7	115.976	C2	C1	H9	120.182
C2	C3	C4	121.656	C2	C3	H11	119.744
C3	C2	H10	119.744	C3	C4	N8	115.976
C3	C4	H12	120.182	C4	C3	H11	118.600
C4	N8	C5	149.294	C4	N8	C7	122.368
C5	C6	C7	91.662	C5	C6	H14	135.248
C5	N8	C7	88.338	C6	C5	N8	91.662
C6	C5	H13	135.248	C6	C7	N8	88.338
C7	C1	H9	123.842	C7	C6	H14	133.090
N8	C4	H12	123.842	N8	C5	H13	133.090

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: M06-2X/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	-0.170
3	C	-0.170
4	C	-0.249
5	C	-0.173
6	C	-0.173
7	C	0.085
8	C	0.085
9	H	0.167
10	H	0.158
11	H	0.158
12	H	0.167
13	H	0.181
14	H	0.181

<r²>	219.802
(<r²>)^1/2	14.826

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)