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	hartrees
Energy at 0K	-307.984907
Energy at 298.15K	-307.990343
HF Energy	-307.984907
Nuclear repulsion energy	310.062225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3168	3150	11.09
2	A₁	3135	3117	14.93
3	A₁	3118	3100	7.29
4	A₁	1669	1660	2.70
5	A₁	1528	1519	1.13
6	A₁	1487	1478	1.64
7	A₁	1393	1385	8.07
8	A₁	1143	1136	0.01
9	A₁	1080	1074	0.00
10	A₁	1013	1007	1.36
11	A₁	969	964	3.82
12	A₁	799	794	0.20
13	A₁	532	529	0.17
14	A₂	938	932	0.00
15	A₂	880	875	0.00
16	A₂	843	838	0.00
17	A₂	760	756	0.00
18	A₂	566	563	0.00
19	A₂	286	284	0.00
20	B₁	884	879	5.08
21	B₁	724	719	80.20
22	B₁	698	694	0.27
23	B₁	348	346	2.09
24	B₁	224	223	9.29
25	B₂	3137	3119	1.99
26	B₂	3126	3107	29.25
27	B₂	3108	3090	0.23
28	B₂	1611	1601	0.22
29	B₂	1408	1400	2.68
30	B₂	1246	1239	4.73
31	B₂	1196	1189	13.20
32	B₂	1064	1058	1.67
33	B₂	1011	1005	0.81
34	B₂	842	837	0.44
35	B₂	631	627	0.96
36	B₂	408	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	2.7883	1.3693	2.4644	1.1007	2.1990	3.4686	4.0058	4.5190	3.4508
C2	1.4495		1.3833	2.4739	4.1477	3.9134	2.3921	2.7786	2.2160	1.1003	2.1533	3.4603	5.1570	4.7478
C3	2.4739	1.3833		1.4495	3.9134	4.1477	2.7786	2.3921	3.4603	2.1533	1.1003	2.2160	4.7478	5.1570
C4	2.9054	2.4739	1.4495		2.7883	3.4265	2.4644	1.3693	4.0058	3.4686	2.1990	1.1007	3.4508	4.5190
C5	3.4265	4.1477	3.9134	2.7883		1.3653	2.0711	1.5220	4.2211	5.2336	4.8999	3.2934	1.0985	2.2820
C6	2.7883	3.9134	4.1477	3.4265	1.3653		1.5220	2.0711	3.2934	4.8999	5.2336	4.2211	2.2820	1.0985
C7	1.3693	2.3921	2.7786	2.4644	2.0711	1.5220		1.4450	2.1829	3.3863	3.8789	3.4847	3.1688	2.4097
C8	2.4644	2.7786	2.3921	1.3693	1.5220	2.0711	1.4450		3.4847	3.8789	3.3863	2.1829	2.4097	3.1688
H9	1.1007	2.2160	3.4603	4.0058	4.2211	3.2934	2.1829	3.4847		2.5265	4.3622	5.1060	5.3168	3.6477
H10	2.1990	1.1003	2.1533	3.4686	5.2336	4.8999	3.3863	3.8789	2.5265		2.4766	4.3622	6.2538	5.6438
H11	3.4686	2.1533	1.1003	2.1990	4.8999	5.2336	3.8789	3.3863	4.3622	2.4766		2.5265	5.6438	6.2538
H12	4.0058	3.4603	2.2160	1.1007	3.2934	4.2211	3.4847	2.1829	5.1060	4.3622	2.5265		3.6477	5.3168
H13	4.5190	5.1570	4.7478	3.4508	1.0985	2.2820	3.1688	2.4097	5.3168	6.2538	5.6438	3.6477		2.9303
H14	3.4508	4.7478	5.1570	4.5190	2.2820	1.0985	2.4097	3.1688	3.6477	5.6438	6.2538	5.3168	2.9303

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.673	C1	C2	H10	118.538
C1	C7	C6	149.272	C1	C7	N8	122.228
C2	C1	C7	116.099	C2	C1	H9	120.059
C2	C3	C4	121.673	C2	C3	H11	119.789
C3	C2	H10	119.789	C3	C4	N8	116.099
C3	C4	H12	120.059	C4	C3	H11	118.538
C4	N8	C5	149.272	C4	N8	C7	122.228
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	123.842	C7	C6	H14	133.073
N8	C4	H12	123.842	N8	C5	H13	133.073

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBEultrafine/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>	223.548
(<r²>)^1/2	14.952

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)