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	hartrees
Energy at 0K	-307.940789
Energy at 298.15K	-307.946571
HF Energy	-307.940789
Nuclear repulsion energy	311.780987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3322	3178	13.77
2	A₁	3255	3113	12.52
3	A₁	3236	3095	16.42
4	A₁	1746	1670	1.82
5	A₁	1592	1523	0.87
6	A₁	1543	1476	1.37
7	A₁	1473	1409	14.69
8	A₁	1230	1177	0.00
9	A₁	1127	1078	0.03
10	A₁	1093	1046	1.13
11	A₁	1009	965	3.29
12	A₁	832	796	0.12
13	A₁	562	538	0.05
14	A₂	1011	967	0.00
15	A₂	949	908	0.00
16	A₂	912	873	0.00
17	A₂	788	754	0.00
18	A₂	595	569	0.00
19	A₂	305	292	0.00
20	B₁	955	914	10.92
21	B₁	781	747	136.82
22	B₁	746	713	3.43
23	B₁	380	364	3.44
24	B₁	240	230	12.48
25	B₂	3286	3144	0.73
26	B₂	3247	3106	31.55
27	B₂	3220	3080	0.40
28	B₂	1696	1622	0.33
29	B₂	1494	1430	5.57
30	B₂	1340	1282	2.18
31	B₂	1281	1226	13.48
32	B₂	1129	1080	1.80
33	B₂	1082	1035	1.15
34	B₂	888	850	0.33
35	B₂	674	645	0.58
36	B₂	425	407	4.52

Atom	y (Å)	z (Å)
C1	1.444	-0.622
C2	0.687	-1.849
C3	-0.687	-1.849
C4	-1.444	-0.622
C5	-0.678	2.050
C6	0.678	2.050
C7	0.719	0.527
C8	-0.719	0.527
H9	2.528	-0.652
H10	1.226	-2.791
H11	-1.226	-2.791
H12	-2.528	-0.652
H13	-1.445	2.810
H14	1.445	2.810

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4423	2.4593	2.8876	3.4114	2.7790	1.3578	2.4489	1.0845	2.1802	3.4400	3.9717	4.4859	3.4321
C2	1.4423		1.3741	2.4593	4.1312	3.8992	2.3763	2.7610	2.1958	1.0848	2.1321	3.4305	5.1244	4.7211
C3	2.4593	1.3741		1.4423	3.8992	4.1312	2.7610	2.3763	3.4305	2.1321	1.0848	2.1958	4.7211	5.1244
C4	2.8876	2.4593	1.4423		2.7790	3.4114	2.4489	1.3578	3.9717	3.4400	2.1802	1.0845	3.4321	4.4859
C5	3.4114	4.1312	3.8992	2.7790		1.3557	2.0668	1.5237	4.1926	5.2016	4.8717	3.2747	1.0802	2.2548
C6	2.7790	3.8992	4.1312	3.4114	1.3557		1.5237	2.0668	3.2747	4.8717	5.2016	4.1926	2.2548	1.0802
C7	1.3578	2.3763	2.7610	2.4489	2.0668	1.5237		1.4383	2.1590	3.3561	3.8458	3.4544	3.1462	2.3963
C8	2.4489	2.7610	2.3763	1.3578	1.5237	2.0668	1.4383		3.4544	3.8458	3.3561	2.1590	2.3963	3.1462
H9	1.0845	2.1958	3.4305	3.9717	4.1926	3.2747	2.1590	3.4544		2.5038	4.3202	5.0557	5.2700	3.6282
H10	2.1802	1.0848	2.1321	3.4400	5.2016	4.8717	3.3561	3.8458	2.5038		2.4518	4.3202	6.2055	5.6057
H11	3.4400	2.1321	1.0848	2.1802	4.8717	5.2016	3.8458	3.3561	4.3202	2.4518		2.5038	5.6057	6.2055
H12	3.9717	3.4305	2.1958	1.0845	3.2747	4.1926	3.4544	2.1590	5.0557	4.3202	2.5038		3.6282	5.2700
H13	4.4859	5.1244	4.7211	3.4321	1.0802	2.2548	3.1462	2.3963	5.2700	6.2055	5.6057	3.6282		2.8895
H14	3.4321	4.7211	5.1244	4.4859	2.2548	1.0802	2.3963	3.1462	3.6282	5.6057	6.2055	5.2700	2.8895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.648	C1	C2	H10	118.569
C1	C7	C6	149.301	C1	C7	N8	122.254
C2	C1	C7	116.098	C2	C1	H9	120.026
C2	C3	C4	121.648	C2	C3	H11	119.783
C3	C2	H10	119.783	C3	C4	N8	116.098
C3	C4	H12	120.026	C4	C3	H11	118.569
C4	N8	C5	149.301	C4	N8	C7	122.254
C5	C6	C7	91.554	C5	C6	H14	135.234
C5	N8	C7	88.446	C6	C5	N8	91.554
C6	C5	H13	135.234	C6	C7	N8	88.446
C7	C1	H9	123.876	C7	C6	H14	133.212
N8	C4	H12	123.876	N8	C5	H13	133.212

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HSEh1PBE/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	-0.185
2	C	-0.175
3	C	-0.175
4	C	-0.185
5	C	-0.098
6	C	-0.098
7	C	-0.066
8	C	-0.066
9	H	0.172
10	H	0.159
11	H	0.159
12	H	0.172
13	H	0.193
14	H	0.193

<r²>	221.157
(<r²>)^1/2	14.871

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)