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	hartrees
Energy at 0K	-47.273495
Energy at 298.15K	-47.279522
HF Energy	-47.273495
Nuclear repulsion energy	152.262636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3445	3093	12.87
2	A₁	3398	3052	24.73
3	A₁	3380	3035	28.08
4	A₁	1856	1666	1.23
5	A₁	1722	1546	5.49
6	A₁	1617	1452	10.80
7	A₁	1544	1387	11.82
8	A₁	1261	1133	0.00
9	A₁	1187	1066	1.12
10	A₁	1149	1032	0.03
11	A₁	1013	909	6.61
12	A₁	876	786	0.50
13	A₁	572	513	0.17
14	A₂	1099	987	0.00
15	A₂	1034	928	0.00
16	A₂	998	896	0.00
17	A₂	796	715	0.00
18	A₂	616	554	0.00
19	A₂	318	286	0.00
20	B₁	1046	939	15.01
21	B₁	860	772	172.08
22	B₁	827	743	0.45
23	B₁	382	343	3.96
24	B₁	260	233	17.94
25	B₂	3412	3064	1.98
26	B₂	3392	3046	49.03
27	B₂	3357	3014	2.23
28	B₂	1825	1638	3.78
29	B₂	1564	1405	5.02
30	B₂	1404	1261	5.94
31	B₂	1351	1214	6.99
32	B₂	1157	1039	2.68
33	B₂	1115	1001	0.06
34	B₂	941	845	1.77
35	B₂	687	617	0.50
36	B₂	445	399	4.90

Atom	y (Å)	z (Å)
C1	1.458	-0.622
C2	0.690	-1.866
C3	-0.690	-1.866
C4	-1.458	-0.622
C5	-0.677	2.062
C6	0.677	2.062
C7	0.722	0.530
C8	-0.722	0.530
H9	2.536	-0.647
H10	1.222	-2.804
H11	-1.222	-2.804
H12	-2.536	-0.647
H13	-1.438	2.825
H14	1.438	2.825

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4620	2.4815	2.9150	3.4292	2.7952	1.3667	2.4651	1.0784	2.1952	3.4556	3.9932	4.5016	3.4467
C2	1.4620		1.3792	2.4815	4.1590	3.9282	2.3962	2.7809	2.2119	1.0787	2.1292	3.4477	5.1508	4.7501
C3	2.4815	1.3792		1.4620	3.9282	4.1590	2.7809	2.3962	3.4477	2.1292	1.0787	2.2119	4.7501	5.1508
C4	2.9150	2.4815	1.4620		2.7952	3.4292	2.4651	1.3667	3.9932	3.4556	2.1952	1.0784	3.4467	4.5016
C5	3.4292	4.1590	3.9282	2.7952		1.3537	2.0747	1.5328	4.2026	5.2237	4.8969	3.2858	1.0776	2.2484
C6	2.7952	3.9282	4.1590	3.4292	1.3537		1.5328	2.0747	3.2858	4.8969	5.2237	4.2026	2.2484	1.0776
C7	1.3667	2.3962	2.7809	2.4651	2.0747	1.5328		1.4439	2.1623	3.3716	3.8595	3.4638	3.1516	2.4039
C8	2.4651	2.7809	2.3962	1.3667	1.5328	2.0747	1.4439		3.4638	3.8595	3.3716	2.1623	2.4039	3.1516
H9	1.0784	2.2119	3.4477	3.9932	4.2026	3.2858	2.1623	3.4638		2.5256	4.3324	5.0711	5.2770	3.6414
H10	2.1952	1.0787	2.1292	3.4556	5.2237	4.8969	3.3716	3.8595	2.5256		2.4433	4.3324	6.2259	5.6333
H11	3.4556	2.1292	1.0787	2.1952	4.8969	5.2237	3.8595	3.3716	4.3324	2.4433		2.5256	5.6333	6.2259
H12	3.9932	3.4477	2.2119	1.0784	3.2858	4.2026	3.4638	2.1623	5.0711	4.3324	2.5256		3.6414	5.2770
H13	4.5016	5.1508	4.7501	3.4467	1.0776	2.2484	3.1516	2.4039	5.2770	6.2259	5.6333	3.6414		2.8765
H14	3.4467	4.7501	5.1508	4.5016	2.2484	1.0776	2.4039	3.1516	3.6414	5.6333	6.2259	5.2770	2.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.683	C1	C2	H10	118.764
C1	C7	C6	149.126	C1	C7	N8	122.560
C2	C1	C7	115.757	C2	C1	H9	120.326
C2	C3	C4	121.683	C2	C3	H11	119.552
C3	C2	H10	119.552	C3	C4	N8	115.757
C3	C4	H12	120.326	C4	C3	H11	118.764
C4	N8	C5	149.126	C4	N8	C7	122.560
C5	C6	C7	91.686	C5	C6	H14	134.956
C5	N8	C7	88.314	C6	C5	N8	91.686
C6	C5	H13	134.956	C6	C7	N8	88.314
C7	C1	H9	123.917	C7	C6	H14	133.358
N8	C4	H12	123.917	N8	C5	H13	133.358

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: HF/CEP-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	-0.043
2	C	-0.329
3	C	-0.329
4	C	-0.043
5	C	-0.197
6	C	-0.197
7	C	-0.310
8	C	-0.310
9	H	0.305
10	H	0.271
11	H	0.271
12	H	0.305
13	H	0.303
14	H	0.303

<r²>	175.570
(<r²>)^1/2	13.250

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)