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	hartrees
Energy at 0K	-48.680916
Energy at 298.15K	-48.686466
HF Energy	-48.680916
Nuclear repulsion energy	150.799772

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3236	3125	10.15
2	A₁	3194	3084	15.14
3	A₁	3174	3065	18.90
4	A₁	1699	1641	1.22
5	A₁	1564	1511	4.34
6	A₁	1506	1454	3.57
7	A₁	1431	1382	11.53
8	A₁	1166	1126	0.00
9	A₁	1106	1068	0.26
10	A₁	1050	1014	0.95
11	A₁	978	944	5.80
12	A₁	808	780	0.56
13	A₁	532	513	0.06
14	A₂	984	950	0.00
15	A₂	931	899	0.00
16	A₂	889	859	0.00
17	A₂	782	755	0.00
18	A₂	569	550	0.00
19	A₂	294	284	0.00
20	B₁	947	915	19.13
21	B₁	772	746	187.45
22	B₁	739	714	3.66
23	B₁	364	352	4.08
24	B₁	241	233	13.69
25	B₂	3200	3091	0.93
26	B₂	3187	3077	28.95
27	B₂	3152	3044	1.07
28	B₂	1649	1592	0.63
29	B₂	1443	1393	3.64
30	B₂	1284	1240	5.81
31	B₂	1230	1187	10.81
32	B₂	1082	1045	2.56
33	B₂	1017	982	0.14
34	B₂	853	824	1.51
35	B₂	634	612	0.86
36	B₂	405	391	4.07

Atom	y (Å)	z (Å)
C1	1.470	-0.632
C2	0.700	-1.879
C3	-0.700	-1.879
C4	-1.470	-0.632
C5	-0.689	2.079
C6	0.689	2.079
C7	0.730	0.540
C8	-0.730	0.540
H9	2.564	-0.663
H10	1.243	-2.829
H11	-1.243	-2.829
H12	-2.564	-0.663
H13	-1.466	2.847
H14	1.466	2.847

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4653	2.5022	2.9397	3.4655	2.8206	1.3859	2.4921	1.0943	2.2090	3.4914	4.0336	4.5517	3.4785
C2	1.4653		1.3995	2.5022	4.1939	3.9571	2.4184	2.8091	2.2255	1.0952	2.1633	3.4826	5.1977	4.7868
C3	2.5022	1.3995		1.4653	3.9571	4.1939	2.8091	2.4184	3.4826	2.1633	1.0952	2.2255	4.7868	5.1977
C4	2.9397	2.5022	1.4653		2.8206	3.4655	2.4921	1.3859	4.0336	3.4914	2.2090	1.0943	3.4785	4.5517
C5	3.4655	4.1939	3.9571	2.8206		1.3790	2.0933	1.5394	4.2541	5.2747	4.9390	3.3206	1.0921	2.2881
C6	2.8206	3.9571	4.1939	3.4655	1.3790		1.5394	2.0933	3.3206	4.9390	5.2747	4.2541	2.2881	1.0921
C7	1.3859	2.4184	2.8091	2.4921	2.0933	1.5394		1.4593	2.1930	3.4079	3.9042	3.5059	3.1846	2.4215
C8	2.4921	2.8091	2.4184	1.3859	1.5394	2.0933	1.4593		3.5059	3.9042	3.4079	2.1930	2.4215	3.1846
H9	1.0943	2.2255	3.4826	4.0336	4.2541	3.3206	2.1930	3.5059		2.5373	4.3805	5.1273	5.3433	3.6769
H10	2.2090	1.0952	2.1633	3.4914	5.2747	4.9390	3.4079	3.9042	2.5373		2.4868	4.3805	6.2893	5.6802
H11	3.4914	2.1633	1.0952	2.2090	4.9390	5.2747	3.9042	3.4079	4.3805	2.4868		2.5373	5.6802	6.2893
H12	4.0336	3.4826	2.2255	1.0943	3.3206	4.2541	3.5059	2.1930	5.1273	4.3805	2.5373		3.6769	5.3433
H13	4.5517	5.1977	4.7868	3.4785	1.0921	2.2881	3.1846	2.4215	5.3433	6.2893	5.6802	3.6769		2.9317
H14	3.4785	4.7868	5.1977	4.5517	2.2881	1.0921	2.4215	3.1846	3.6769	5.6802	6.2893	5.3433	2.9317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.706	C1	C2	H10	118.532
C1	C7	C6	149.212	C1	C7	N8	122.283
C2	C1	C7	116.011	C2	C1	H9	120.100
C2	C3	C4	121.706	C2	C3	H11	119.762
C3	C2	H10	119.762	C3	C4	N8	116.011
C3	C4	H12	120.100	C4	C3	H11	118.532
C4	N8	C5	149.212	C4	N8	C7	122.283
C5	C6	C7	91.495	C5	C6	H14	135.310
C5	N8	C7	88.505	C6	C5	N8	91.495
C6	C5	H13	135.310	C6	C7	N8	88.505
C7	C1	H9	123.889	C7	C6	H14	133.196
N8	C4	H12	123.889	N8	C5	H13	133.196

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-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	-0.093
2	C	-0.339
3	C	-0.339
4	C	-0.093
5	C	-0.295
6	C	-0.295
7	C	-0.230
8	C	-0.230
9	H	0.330
10	H	0.289
11	H	0.289
12	H	0.330
13	H	0.338
14	H	0.338

<r²>	177.918
(<r²>)^1/2	13.339

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3LYP/CEP-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)