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	hartrees
Energy at 0K	-307.984915
Energy at 298.15K	-307.990351
HF Energy	-307.984915
Nuclear repulsion energy	310.065167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3150	11.08
2	A₁	3136	3118	14.91
3	A₁	3119	3101	7.33
4	A₁	1670	1660	2.71
5	A₁	1528	1519	1.14
6	A₁	1487	1478	1.63
7	A₁	1393	1385	8.07
8	A₁	1143	1136	0.01
9	A₁	1080	1074	0.00
10	A₁	1012	1007	1.36
11	A₁	969	964	3.83
12	A₁	799	794	0.20
13	A₁	532	529	0.17
14	A₂	937	932	0.00
15	A₂	879	874	0.00
16	A₂	842	837	0.00
17	A₂	760	755	0.00
18	A₂	566	563	0.00
19	A₂	285	283	0.00
20	B₁	884	879	5.17
21	B₁	723	718	80.04
22	B₁	697	693	0.28
23	B₁	349	347	2.10
24	B₁	225	223	9.35
25	B₂	3136	3118	1.96
26	B₂	3126	3108	29.27
27	B₂	3108	3090	0.22
28	B₂	1611	1602	0.22
29	B₂	1408	1400	2.69
30	B₂	1246	1239	4.72
31	B₂	1196	1189	13.21
32	B₂	1064	1058	1.67
33	B₂	1011	1006	0.80
34	B₂	842	837	0.44
35	B₂	632	628	0.96
36	B₂	407	405	3.81

Atom	y (Å)	z (Å)
C1	1.453	-0.624
C2	0.692	-1.858
C3	-0.692	-1.858
C4	-1.453	-0.624
C5	-0.683	2.055
C6	0.683	2.055
C7	0.722	0.534
C8	-0.722	0.534
H9	2.553	-0.655
H10	1.238	-2.813
H11	-1.238	-2.813
H12	-2.553	-0.655
H13	-1.465	2.826
H14	1.465	2.826

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4495	2.4739	2.9054	3.4265	2.7882	1.3693	2.4644	1.1007	2.1989	3.4686	4.0058	4.5190	3.4508
C2	1.4495		1.3833	2.4739	4.1476	3.9134	2.3921	2.7786	2.2160	1.1003	2.1533	3.4603	5.1570	4.7477
C3	2.4739	1.3833		1.4495	3.9134	4.1476	2.7786	2.3921	3.4603	2.1533	1.1003	2.2160	4.7477	5.1570
C4	2.9054	2.4739	1.4495		2.7882	3.4265	2.4644	1.3693	4.0058	3.4686	2.1989	1.1007	3.4508	4.5190
C5	3.4265	4.1476	3.9134	2.7882		1.3653	2.0710	1.5220	4.2211	5.2335	4.8998	3.2934	1.0985	2.2820
C6	2.7882	3.9134	4.1476	3.4265	1.3653		1.5220	2.0710	3.2934	4.8998	5.2335	4.2211	2.2820	1.0985
C7	1.3693	2.3921	2.7786	2.4644	2.0710	1.5220		1.4449	2.1829	3.3863	3.8788	3.4847	3.1687	2.4097
C8	2.4644	2.7786	2.3921	1.3693	1.5220	2.0710	1.4449		3.4847	3.8788	3.3863	2.1829	2.4097	3.1687
H9	1.1007	2.2160	3.4603	4.0058	4.2211	3.2934	2.1829	3.4847		2.5265	4.3622	5.1059	5.3167	3.6477
H10	2.1989	1.1003	2.1533	3.4686	5.2335	4.8998	3.3863	3.8788	2.5265		2.4766	4.3622	6.2537	5.6437
H11	3.4686	2.1533	1.1003	2.1989	4.8998	5.2335	3.8788	3.3863	4.3622	2.4766		2.5265	5.6437	6.2537
H12	4.0058	3.4603	2.2160	1.1007	3.2934	4.2211	3.4847	2.1829	5.1059	4.3622	2.5265		3.6477	5.3167
H13	4.5190	5.1570	4.7477	3.4508	1.0985	2.2820	3.1687	2.4097	5.3167	6.2537	5.6437	3.6477		2.9303
H14	3.4508	4.7477	5.1570	4.5190	2.2820	1.0985	2.4097	3.1687	3.6477	5.6437	6.2537	5.3167	2.9303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.673	C1	C2	H10	118.536
C1	C7	C6	149.271	C1	C7	N8	122.229
C2	C1	C7	116.098	C2	C1	H9	120.061
C2	C3	C4	121.673	C2	C3	H11	119.791
C3	C2	H10	119.791	C3	C4	N8	116.098
C3	C4	H12	120.061	C4	C3	H11	118.536
C4	N8	C5	149.271	C4	N8	C7	122.229
C5	C6	C7	91.500	C5	C6	H14	135.427
C5	N8	C7	88.500	C6	C5	N8	91.500
C6	C5	H13	135.427	C6	C7	N8	88.500
C7	C1	H9	123.841	C7	C6	H14	133.073
N8	C4	H12	123.841	N8	C5	H13	133.073

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.104
2	C	0.022
3	C	0.022
4	C	-0.104
5	C	-0.020
6	C	-0.020
7	C	0.169
8	C	0.169
9	H	-0.026
10	H	-0.019
11	H	-0.019
12	H	-0.026
13	H	-0.021
14	H	-0.021

<r²>	223.543
(<r²>)^1/2	14.951

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)