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	hartrees
Energy at 0K	-307.804814
Energy at 298.15K	-307.810519
HF Energy	-306.433589
Nuclear repulsion energy	314.008587

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3124	6.83
2	A₁	3253	3089	8.39
3	A₁	3236	3072	7.66
4	A₁	1709	1623	1.84
5	A₁	1545	1467	1.30
6	A₁	1528	1451	3.22
7	A₁	1455	1381	8.56
8	A₁	1199	1139	0.18
9	A₁	1138	1081	0.26
10	A₁	1076	1022	0.59
11	A₁	1008	957	3.63
12	A₁	820	779	0.49
13	A₁	549	521	0.08
14	A₂	965	916	0.00
15	A₂	920	874	0.00
16	A₂	890	845	0.00
17	A₂	767	728	0.00
18	A₂	589	559	0.00
19	A₂	298	283	0.00
20	B₁	938	890	7.29
21	B₁	768	729	97.92
22	B₁	725	689	8.25
23	B₁	366	347	3.75
24	B₁	237	225	12.27
25	B₂	3255	3090	1.50
26	B₂	3244	3080	18.06
27	B₂	3215	3052	0.00
28	B₂	1659	1575	0.56
29	B₂	1473	1398	3.68
30	B₂	1311	1245	4.83
31	B₂	1263	1200	14.12
32	B₂	1122	1065	1.98
33	B₂	1065	1011	1.24
34	B₂	873	828	0.49
35	B₂	653	620	1.24
36	B₂	418	397	3.50

Atom	y (Å)	z (Å)
C1	1.436	-0.619
C2	0.685	-1.832
C3	-0.685	-1.832
C4	-1.436	-0.619
C5	-0.675	2.031
C6	0.675	2.031
C7	0.712	0.524
C8	-0.712	0.524
H9	2.512	-0.648
H10	1.216	-2.768
H11	-1.216	-2.768
H12	-2.512	-0.648
H13	-1.438	2.788
H14	1.438	2.788

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4267	2.4426	2.8711	3.3882	2.7572	1.3527	2.4327	1.0766	2.1605	3.4128	3.9474	4.4572	3.4069
C2	1.4267		1.3691	2.4426	4.0958	3.8635	2.3562	2.7388	2.1775	1.0762	2.1182	3.4087	5.0844	4.6811
C3	2.4426	1.3691		1.4267	3.8635	4.0958	2.7388	2.3562	3.4087	2.1182	1.0762	2.1775	4.6811	5.0844
C4	2.8711	2.4426	1.4267		2.7572	3.3882	2.4327	1.3527	3.9474	3.4128	2.1605	1.0766	3.4069	4.4572
C5	3.3882	4.0958	3.8635	2.7572		1.3506	2.0486	1.5079	4.1635	5.1586	4.8299	3.2480	1.0745	2.2450
C6	2.7572	3.8635	4.0958	3.3882	1.3506		1.5079	2.0486	3.2480	4.8299	5.1586	4.1635	2.2450	1.0745
C7	1.3527	2.3562	2.7388	2.4327	2.0486	1.5079		1.4240	2.1475	3.3305	3.8150	3.4300	3.1224	2.3776
C8	2.4327	2.7388	2.3562	1.3527	1.5079	2.0486	1.4240		3.4300	3.8150	3.3305	2.1475	2.3776	3.1224
H9	1.0766	2.1775	3.4087	3.9474	4.1635	3.2480	2.1475	3.4300		2.4854	4.2883	5.0235	5.2351	3.5993
H10	2.1605	1.0762	2.1182	3.4128	5.1586	4.8299	3.3305	3.8150	2.4854		2.4311	4.2883	6.1574	5.5606
H11	3.4128	2.1182	1.0762	2.1605	4.8299	5.1586	3.8150	3.3305	4.2883	2.4311		2.4854	5.5606	6.1574
H12	3.9474	3.4087	2.1775	1.0766	3.2480	4.1635	3.4300	2.1475	5.0235	4.2883	2.4854		3.5993	5.2351
H13	4.4572	5.0844	4.6811	3.4069	1.0745	2.2450	3.1224	2.3776	5.2351	6.1574	5.5606	3.5993		2.8768
H14	3.4069	4.6811	5.0844	4.4572	2.2450	1.0745	2.3776	3.1224	3.5993	5.5606	6.1574	5.2351	2.8768

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.759	C1	C2	H10	118.680
C1	C7	C6	149.058	C1	C7	N8	122.337
C2	C1	C7	115.904	C2	C1	H9	120.233
C2	C3	C4	121.759	C2	C3	H11	119.561
C3	C2	H10	119.561	C3	C4	N8	115.904
C3	C4	H12	120.233	C4	C3	H11	118.680
C4	N8	C5	149.058	C4	N8	C7	122.337
C5	C6	C7	91.395	C5	C6	H14	135.249
C5	N8	C7	88.605	C6	C5	N8	91.395
C6	C5	H13	135.249	C6	C7	N8	88.605
C7	C1	H9	123.864	C7	C6	H14	133.356
N8	C4	H12	123.864	N8	C5	H13	133.356

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: MP2=FULL/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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All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)