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	hartrees
Energy at 0K	-308.240651
Energy at 298.15K	-308.246283
HF Energy	-308.240651
Nuclear repulsion energy	313.364106

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3141	9.79
2	A₁	3240	3099	12.23
3	A₁	3225	3085	10.74
4	A₁	1736	1661	1.40
5	A₁	1607	1538	3.06
6	A₁	1534	1467	3.74
7	A₁	1456	1393	9.09
8	A₁	1191	1139	0.00
9	A₁	1126	1078	0.08
10	A₁	1074	1028	1.04
11	A₁	998	955	5.71
12	A₁	831	795	0.32
13	A₁	546	522	0.16
14	A₂	979	937	0.00
15	A₂	927	887	0.00
16	A₂	886	847	0.00
17	A₂	765	732	0.00
18	A₂	580	555	0.00
19	A₂	292	280	0.00
20	B₁	926	886	8.57
21	B₁	754	721	132.12
22	B₁	724	693	0.71
23	B₁	359	344	2.86
24	B₁	232	222	13.21
25	B₂	3253	3112	1.41
26	B₂	3233	3093	28.49
27	B₂	3212	3073	0.03
28	B₂	1685	1612	0.53
29	B₂	1469	1405	2.94
30	B₂	1311	1254	6.31
31	B₂	1260	1206	10.98
32	B₂	1106	1058	2.61
33	B₂	1055	1010	0.75
34	B₂	876	838	0.75
35	B₂	648	620	0.81
36	B₂	422	404	4.36

Atom	y (Å)	z (Å)
C1	1.439	-0.617
C2	0.684	-1.838
C3	-0.684	-1.838
C4	-1.439	-0.617
C5	-0.673	2.034
C6	0.673	2.034
C7	0.714	0.526
C8	-0.714	0.526
H9	2.522	-0.645
H10	1.220	-2.780
H11	-1.220	-2.780
H12	-2.522	-0.645
H13	-1.440	2.796
H14	1.440	2.796

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4362	2.4490	2.8774	3.3890	2.7595	1.3529	2.4367	1.0839	2.1741	3.4278	3.9610	4.4647	3.4123
C2	1.4362		1.3675	2.4490	4.1034	3.8728	2.3642	2.7462	2.1918	1.0836	2.1241	3.4209	5.0978	4.6955
C3	2.4490	1.3675		1.4362	3.8728	4.1034	2.7462	2.3642	3.4209	2.1241	1.0836	2.1918	4.6955	5.0978
C4	2.8774	2.4490	1.4362		2.7595	3.3890	2.4367	1.3529	3.9610	3.4278	2.1741	1.0839	3.4123	4.4647
C5	3.3890	4.1034	3.8728	2.7595		1.3452	2.0490	1.5094	4.1697	5.1729	4.8452	3.2558	1.0813	2.2460
C6	2.7595	3.8728	4.1034	3.3890	1.3452		1.5094	2.0490	3.2558	4.8452	5.1729	4.1697	2.2460	1.0813
C7	1.3529	2.3642	2.7462	2.4367	2.0490	1.5094		1.4274	2.1543	3.3439	3.8296	3.4411	3.1295	2.3836
C8	2.4367	2.7462	2.3642	1.3529	1.5094	2.0490	1.4274		3.4411	3.8296	3.3439	2.1543	2.3836	3.1295
H9	1.0839	2.1918	3.4209	3.9610	4.1697	3.2558	2.1543	3.4411		2.5003	4.3087	5.0444	5.2480	3.6068
H10	2.1741	1.0836	2.1241	3.4278	5.1729	4.8452	3.3439	3.8296	2.5003		2.4409	4.3087	6.1778	5.5798
H11	3.4278	2.1241	1.0836	2.1741	4.8452	5.1729	3.8296	3.3439	4.3087	2.4409		2.5003	5.5798	6.1778
H12	3.9610	3.4209	2.1918	1.0839	3.2558	4.1697	3.4411	2.1543	5.0444	4.3087	2.5003		3.6068	5.2480
H13	4.4647	5.0978	4.6955	3.4123	1.0813	2.2460	3.1295	2.3836	5.2480	6.1778	5.5798	3.6068		2.8808
H14	3.4123	4.6955	5.0978	4.4647	2.2460	1.0813	2.3836	3.1295	3.6068	5.5798	6.1778	5.2480	2.8808

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.712	C1	C2	H10	118.598
C1	C7	C6	149.157	C1	C7	N8	122.404
C2	C1	C7	115.884	C2	C1	H9	120.211
C2	C3	C4	121.712	C2	C3	H11	119.690
C3	C2	H10	119.690	C3	C4	N8	115.884
C3	C4	H12	120.211	C4	C3	H11	118.598
C4	N8	C5	149.157	C4	N8	C7	122.404
C5	C6	C7	91.561	C5	C6	H14	135.245
C5	N8	C7	88.439	C6	C5	N8	91.561
C6	C5	H13	135.245	C6	C7	N8	88.439
C7	C1	H9	123.905	C7	C6	H14	133.194
N8	C4	H12	123.905	N8	C5	H13	133.194

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B1B95/6-31+G**

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	-0.148
2	C	-0.081
3	C	-0.081
4	C	-0.148
5	C	-0.173
6	C	-0.173
7	C	-0.057
8	C	-0.057
9	H	0.152
10	H	0.145
11	H	0.145
12	H	0.152
13	H	0.162
14	H	0.162

<r²>	219.602
(<r²>)^1/2	14.819

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)