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	hartrees
Energy at 0K	-308.168817
Energy at 298.15K	-308.174223
HF Energy	-308.168817
Nuclear repulsion energy	310.340704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3139	18.43
2	A₁	3152	3098	23.73
3	A₁	3136	3082	11.06
4	A₁	1660	1631	1.33
5	A₁	1519	1493	5.26
6	A₁	1474	1448	2.09
7	A₁	1409	1385	6.97
8	A₁	1167	1147	0.01
9	A₁	1076	1058	0.00
10	A₁	1044	1026	1.06
11	A₁	966	949	4.59
12	A₁	799	785	0.09
13	A₁	539	530	0.22
14	A₂	929	913	0.00
15	A₂	872	857	0.00
16	A₂	837	822	0.00
17	A₂	746	733	0.00
18	A₂	563	554	0.00
19	A₂	286	282	0.00
20	B₁	880	865	7.66
21	B₁	716	704	124.30
22	B₁	685	673	5.18
23	B₁	348	342	2.51
24	B₁	214	210	13.17
25	B₂	3165	3110	4.73
26	B₂	3143	3089	47.71
27	B₂	3125	3071	0.11
28	B₂	1607	1579	0.15
29	B₂	1427	1403	2.52
30	B₂	1277	1255	2.43
31	B₂	1224	1203	12.68
32	B₂	1073	1055	2.73
33	B₂	1025	1007	1.11
34	B₂	857	843	0.27
35	B₂	646	635	0.74
36	B₂	406	399	4.19

Atom	y (Å)	z (Å)
C1	1.453	-0.628
C2	0.694	-1.855
C3	-0.694	-1.855
C4	-1.453	-0.628
C5	-0.683	2.058
C6	0.683	2.058
C7	0.716	0.527
C8	-0.716	0.527
H9	2.543	-0.649
H10	1.229	-2.804
H11	-1.229	-2.804
H12	-2.543	-0.649
H13	-1.440	2.839
H14	1.440	2.839

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4425	2.4724	2.9058	3.4317	2.7945	1.3701	2.4577	1.0899	2.1874	3.4539	3.9956	4.5151	3.4668
C2	1.4425		1.3876	2.4724	4.1478	3.9128	2.3819	2.7679	2.2069	1.0900	2.1447	3.4535	5.1555	4.7522
C3	2.4724	1.3876		1.4425	3.9128	4.1478	2.7679	2.3819	3.4535	2.1447	1.0900	2.2069	4.7522	5.1555
C4	2.9058	2.4724	1.4425		2.7945	3.4317	2.4577	1.3701	3.9956	3.4539	2.1874	1.0899	3.4668	4.5151
C5	3.4317	4.1478	3.9128	2.7945		1.3652	2.0739	1.5314	4.2111	5.2246	4.8929	3.2849	1.0874	2.2613
C6	2.7945	3.9128	4.1478	3.4317	1.3652		1.5314	2.0739	3.2849	4.8929	5.2246	4.2111	2.2613	1.0874
C7	1.3701	2.3819	2.7679	2.4577	2.0739	1.5314		1.4327	2.1724	3.3705	3.8578	3.4648	3.1610	2.4221
C8	2.4577	2.7679	2.3819	1.3701	1.5314	2.0739	1.4327		3.4648	3.8578	3.3705	2.1724	2.4221	3.1610
H9	1.0899	2.2069	3.4535	3.9956	4.2111	3.2849	2.1724	3.4648		2.5233	4.3440	5.0852	5.2940	3.6583
H10	2.1874	1.0900	2.1447	3.4539	5.2246	4.8929	3.3705	3.8578	2.5233		2.4587	4.3440	6.2422	5.6467
H11	3.4539	2.1447	1.0900	2.1874	4.8929	5.2246	3.8578	3.3705	4.3440	2.4587		2.5233	5.6467	6.2422
H12	3.9956	3.4535	2.2069	1.0899	3.2849	4.2111	3.4648	2.1724	5.0852	4.3440	2.5233		3.6583	5.2940
H13	4.5151	5.1555	4.7522	3.4668	1.0874	2.2613	3.1610	2.4221	5.2940	6.2422	5.6467	3.6583		2.8795
H14	3.4668	4.7522	5.1555	4.5151	2.2613	1.0874	2.4221	3.1610	3.6583	5.6467	6.2422	5.2940	2.8795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.715	C1	C2	H10	118.846
C1	C7	C6	148.807	C1	C7	N8	122.466
C2	C1	C7	115.819	C2	C1	H9	120.515
C2	C3	C4	121.715	C2	C3	H11	119.439
C3	C2	H10	119.439	C3	C4	N8	115.819
C3	C4	H12	120.515	C4	C3	H11	118.846
C4	N8	C5	148.807	C4	N8	C7	122.466
C5	C6	C7	91.273	C5	C6	H14	134.300
C5	N8	C7	88.727	C6	C5	N8	91.273
C6	C5	H13	134.300	C6	C7	N8	88.727
C7	C1	H9	123.666	C7	C6	H14	134.427
N8	C4	H12	123.666	N8	C5	H13	134.427

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B97D3/6-31+G**

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	-0.163
2	C	-0.059
3	C	-0.059
4	C	-0.163
5	C	-0.172
6	C	-0.172
7	C	-0.025
8	C	-0.025
9	H	0.138
10	H	0.133
11	H	0.133
12	H	0.138
13	H	0.148
14	H	0.148

<r²>	223.682
(<r²>)^1/2	14.956

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)