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	hartrees
Energy at 0K	-306.438368
Energy at 298.15K	-306.444507
HF Energy	-306.438368
Nuclear repulsion energy	315.060550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3395	3071	7.08
2	A₁	3345	3026	15.36
3	A₁	3328	3010	11.82
4	A₁	1838	1663	2.17
5	A₁	1707	1544	4.40
6	A₁	1594	1442	12.63
7	A₁	1544	1397	9.55
8	A₁	1273	1151	0.00
9	A₁	1172	1061	1.35
10	A₁	1158	1048	0.06
11	A₁	992	898	6.77
12	A₁	873	790	0.36
13	A₁	583	528	0.58
14	A₂	1101	996	0.00
15	A₂	1057	956	0.00
16	A₂	991	896	0.00
17	A₂	857	775	0.00
18	A₂	638	577	0.00
19	A₂	326	295	0.00
20	B₁	1031	932	12.56
21	B₁	846	765	126.69
22	B₁	811	734	7.72
23	B₁	393	355	4.12
24	B₁	263	238	15.56
25	B₂	3364	3044	1.07
26	B₂	3337	3019	33.12
27	B₂	3313	2997	0.22
28	B₂	1807	1635	3.21
29	B₂	1570	1421	5.83
30	B₂	1419	1284	5.62
31	B₂	1373	1242	9.06
32	B₂	1163	1052	3.55
33	B₂	1130	1022	0.01
34	B₂	955	864	0.96
35	B₂	704	636	0.50
36	B₂	455	411	4.52

Atom	y (Å)	z (Å)
C1	1.435	-0.610
C2	0.677	-1.832
C3	-0.677	-1.832
C4	-1.435	-0.610
C5	-0.665	2.028
C6	0.665	2.028
C7	0.710	0.514
C8	-0.710	0.514
H9	2.507	-0.632
H10	1.203	-2.768
H11	-1.203	-2.768
H12	-2.507	-0.632
H13	-1.406	2.801
H14	1.406	2.801

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4377	2.4398	2.8694	3.3724	2.7484	1.3378	2.4212	1.0729	2.1697	3.4078	3.9421	4.4391	3.4113
C2	1.4377		1.3542	2.4398	4.0872	3.8605	2.3464	2.7253	2.1887	1.0733	2.1002	3.4031	5.0798	4.6900
C3	2.4398	1.3542		1.4377	3.8605	4.0872	2.7253	2.3464	3.4031	2.1002	1.0733	2.1887	4.6900	5.0798
C4	2.8694	2.4398	1.4377		2.7484	3.3724	2.4212	1.3378	3.9421	3.4078	2.1697	1.0729	3.4113	4.4391
C5	3.3724	4.0872	3.8605	2.7484		1.3309	2.0455	1.5150	4.1405	5.1471	4.8260	3.2356	1.0702	2.2109
C6	2.7484	3.8605	4.0872	3.3724	1.3309		1.5150	2.0455	3.2356	4.8260	5.1471	4.1405	2.2109	1.0702
C7	1.3378	2.3464	2.7253	2.4212	2.0455	1.5150		1.4192	2.1319	3.3185	3.7984	3.4149	3.1154	2.3906
C8	2.4212	2.7253	2.3464	1.3378	1.5150	2.0455	1.4192		3.4149	3.7984	3.3185	2.1319	2.3906	3.1154
H9	1.0729	2.1887	3.4031	3.9421	4.1405	3.2356	2.1319	3.4149		2.5024	4.2813	5.0147	5.2056	3.6051
H10	2.1697	1.0733	2.1002	3.4078	5.1471	4.8260	3.3185	3.7984	2.5024		2.4065	4.2813	6.1495	5.5722
H11	3.4078	2.1002	1.0733	2.1697	4.8260	5.1471	3.7984	3.3185	4.2813	2.4065		2.5024	5.5722	6.1495
H12	3.9421	3.4031	2.1887	1.0729	3.2356	4.1405	3.4149	2.1319	5.0147	4.2813	2.5024		3.6051	5.2056
H13	4.4391	5.0798	4.6900	3.4113	1.0702	2.2109	3.1154	2.3906	5.2056	6.1495	5.5722	3.6051		2.8121
H14	3.4113	4.6900	5.0798	4.4391	2.2109	1.0702	2.3906	3.1154	3.6051	5.5722	6.1495	5.2056	2.8121

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.801	C1	C2	H10	118.842
C1	C7	C6	148.850	C1	C7	N8	122.820
C2	C1	C7	115.379	C2	C1	H9	120.648
C2	C3	C4	121.801	C2	C3	H11	119.357
C3	C2	H10	119.357	C3	C4	N8	115.379
C3	C4	H12	120.648	C4	C3	H11	118.842
C4	N8	C5	148.850	C4	N8	C7	122.820
C5	C6	C7	91.669	C5	C6	H14	133.789
C5	N8	C7	88.331	C6	C5	N8	91.669
C6	C5	H13	133.789	C6	C7	N8	88.331
C7	C1	H9	123.973	C7	C6	H14	134.541
N8	C4	H12	123.973	N8	C5	H13	134.541

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HF/daug-cc-pVTZ

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	-0.877
2	C	-0.355
3	C	-0.355
4	C	-0.877
5	C	-1.140
6	C	-1.140
7	C	1.104
8	C	1.104
9	H	0.349
10	H	0.432
11	H	0.432
12	H	0.349
13	H	0.488
14	H	0.488

<r²>	218.050
(<r²>)^1/2	14.767

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)