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	hartrees
Energy at 0K	-304.884630
Energy at 298.15K	-304.890149
HF Energy	-304.884630
Nuclear repulsion energy	311.725645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3219	3161	2.98
2	A₁	3153	3097	2.82
3	A₁	3137	3081	5.28
4	A₁	1689	1658	2.48
5	A₁	1522	1495	0.09
6	A₁	1494	1468	0.03
7	A₁	1413	1388	17.45
8	A₁	1197	1176	0.02
9	A₁	1073	1054	1.12
10	A₁	1045	1026	2.04
11	A₁	983	966	2.51
12	A₁	801	786	0.05
13	A₁	549	539	0.03
14	A₂	960	943	0.00
15	A₂	902	886	0.00
16	A₂	864	849	0.00
17	A₂	769	755	0.00
18	A₂	581	570	0.00
19	A₂	293	288	0.00
20	B₁	905	888	11.64
21	B₁	732	719	142.12
22	B₁	701	688	1.15
23	B₁	362	355	3.53
24	B₁	222	218	15.67
25	B₂	3186	3128	0.17
26	B₂	3146	3090	7.18
27	B₂	3125	3068	0.03
28	B₂	1637	1608	0.03
29	B₂	1439	1413	8.30
30	B₂	1293	1270	1.29
31	B₂	1220	1198	18.18
32	B₂	1094	1074	1.93
33	B₂	1050	1031	1.56
34	B₂	856	841	0.02
35	B₂	662	650	0.59
36	B₂	402	395	4.63

Atom	y (Å)	z (Å)
C1	1.441	-0.622
C2	0.685	-1.845
C3	-0.685	-1.845
C4	-1.441	-0.622
C5	-0.680	2.050
C6	0.680	2.050
C7	0.721	0.523
C8	-0.721	0.523
H9	2.534	-0.654
H10	1.229	-2.794
H11	-1.229	-2.794
H12	-2.534	-0.654
H13	-1.454	2.813
H14	1.454	2.813

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4376	2.4526	2.8819	3.4109	2.7781	1.3529	2.4467	1.0935	2.1825	3.4419	3.9750	4.4925	3.4352
C2	1.4376		1.3702	2.4526	4.1267	3.8945	2.3686	2.7543	2.1993	1.0941	2.1365	3.4323	5.1258	4.7210
C3	2.4526	1.3702		1.4376	3.8945	4.1267	2.7543	2.3686	3.4323	2.1365	1.0941	2.1993	4.7210	5.1258
C4	2.8819	2.4526	1.4376		2.7781	3.4109	2.4467	1.3529	3.9750	3.4419	2.1825	1.0935	3.4352	4.4925
C5	3.4109	4.1267	3.8945	2.7781		1.3591	2.0714	1.5268	4.1995	5.2063	4.8749	3.2785	1.0877	2.2663
C6	2.7781	3.8945	4.1267	3.4109	1.3591		1.5268	2.0714	3.2785	4.8749	5.2063	4.1995	2.2663	1.0877
C7	1.3529	2.3686	2.7543	2.4467	2.0714	1.5268		1.4421	2.1617	3.3563	3.8483	3.4614	3.1582	2.4042
C8	2.4467	2.7543	2.3686	1.3529	1.5268	2.0714	1.4421		3.4614	3.8483	3.3563	2.1617	2.4042	3.1582
H9	1.0935	2.1993	3.4323	3.9750	4.1995	3.2785	2.1617	3.4614		2.5068	4.3290	5.0680	5.2845	3.6313
H10	2.1825	1.0941	2.1365	3.4419	5.2063	4.8749	3.3563	3.8483	2.5068		2.4578	4.3290	6.2162	5.6118
H11	3.4419	2.1365	1.0941	2.1825	4.8749	5.2063	3.8483	3.3563	4.3290	2.4578		2.5068	5.6118	6.2162
H12	3.9750	3.4323	2.1993	1.0935	3.2785	4.1995	3.4614	2.1617	5.0680	4.3290	2.5068		3.6313	5.2845
H13	4.4925	5.1258	4.7210	3.4352	1.0877	2.2663	3.1582	2.4042	5.2845	6.2162	5.6118	3.6313		2.9085
H14	3.4352	4.7210	5.1258	4.4925	2.2663	1.0877	2.4042	3.1582	3.6313	5.6118	6.2162	5.2845	2.9085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.721	C1	C2	H10	118.473
C1	C7	C6	149.410	C1	C7	N8	122.148
C2	C1	C7	116.131	C2	C1	H9	120.049
C2	C3	C4	121.721	C2	C3	H11	119.806
C3	C2	H10	119.806	C3	C4	N8	116.131
C3	C4	H12	120.049	C4	C3	H11	118.473
C4	N8	C5	149.410	C4	N8	C7	122.148
C5	C6	C7	91.558	C5	C6	H14	135.419
C5	N8	C7	88.442	C6	C5	N8	91.558
C6	C5	H13	135.419	C6	C7	N8	88.442
C7	C1	H9	123.820	C7	C6	H14	133.024
N8	C4	H12	123.820	N8	C5	H13	133.024

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: LSDA/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	-0.297
2	C	-0.202
3	C	-0.202
4	C	-0.297
5	C	-0.162
6	C	-0.162
7	C	0.044
8	C	0.044
9	H	0.205
10	H	0.206
11	H	0.206
12	H	0.205
13	H	0.206
14	H	0.206

<r²>	221.240
(<r²>)^1/2	14.874

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)