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	hartrees
Energy at 0K	-308.222266
Energy at 298.15K	-308.227889
HF Energy	-308.222266
Nuclear repulsion energy	313.547667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3123	13.39
2	A₁	3244	3079	14.46
3	A₁	3228	3065	13.07
4	A₁	1747	1658	2.77
5	A₁	1621	1539	0.71
6	A₁	1542	1463	2.35
7	A₁	1468	1393	10.15
8	A₁	1200	1140	0.02
9	A₁	1130	1072	0.10
10	A₁	1081	1026	0.58
11	A₁	1004	953	3.87
12	A₁	834	791	0.43
13	A₁	548	520	0.11
14	A₂	971	922	0.00
15	A₂	921	874	0.00
16	A₂	884	840	0.00
17	A₂	779	740	0.00
18	A₂	582	552	0.00
19	A₂	295	280	0.00
20	B₁	917	870	7.76
21	B₁	758	719	99.48
22	B₁	731	694	0.24
23	B₁	362	343	1.77
24	B₁	238	226	9.49
25	B₂	3259	3094	2.20
26	B₂	3237	3073	32.31
27	B₂	3215	3052	0.11
28	B₂	1696	1610	0.46
29	B₂	1482	1407	3.48
30	B₂	1320	1253	4.54
31	B₂	1267	1202	11.61
32	B₂	1113	1056	1.55
33	B₂	1056	1003	1.27
34	B₂	877	833	0.53
35	B₂	649	616	0.81
36	B₂	423	402	3.96

Atom	y (Å)	z (Å)
C1	1.437	-0.616
C2	0.683	-1.837
C3	-0.683	-1.837
C4	-1.437	-0.616
C5	-0.671	2.033
C6	0.671	2.033
C7	0.713	0.525
C8	-0.713	0.525
H9	2.521	-0.645
H10	1.220	-2.778
H11	-1.220	-2.778
H12	-2.521	-0.645
H13	-1.440	2.795
H14	1.440	2.795

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4350	2.4462	2.8740	3.3863	2.7583	1.3514	2.4344	1.0843	2.1729	3.4258	3.9581	4.4626	3.4114
C2	1.4350		1.3656	2.4462	4.1007	3.8707	2.3623	2.7438	2.1907	1.0840	2.1233	3.4182	5.0954	4.6937
C3	2.4462	1.3656		1.4350	3.8707	4.1007	2.7438	2.3623	3.4182	2.1233	1.0840	2.1907	4.6937	5.0954
C4	2.8740	2.4462	1.4350		2.7583	3.3863	2.4344	1.3514	3.9581	3.4258	2.1729	1.0843	3.4114	4.4626
C5	3.3863	4.1007	3.8707	2.7583		1.3428	2.0477	1.5091	4.1674	5.1704	4.8431	3.2553	1.0819	2.2445
C6	2.7583	3.8707	4.1007	3.3863	1.3428		1.5091	2.0477	3.2553	4.8431	5.1704	4.1674	2.2445	1.0819
C7	1.3514	2.3623	2.7438	2.4344	2.0477	1.5091		1.4266	2.1534	3.3421	3.8277	3.4395	3.1289	2.3836
C8	2.4344	2.7438	2.3623	1.3514	1.5091	2.0477	1.4266		3.4395	3.8277	3.3421	2.1534	2.3836	3.1289
H9	1.0843	2.1907	3.4182	3.9581	4.1674	3.2553	2.1534	3.4395		2.4983	4.3067	5.0419	5.2464	3.6062
H10	2.1729	1.0840	2.1233	3.4258	5.1704	4.8431	3.3421	3.8277	2.4983		2.4409	4.3067	6.1758	5.5778
H11	3.4258	2.1233	1.0840	2.1729	4.8431	5.1704	3.8277	3.3421	4.3067	2.4409		2.4983	5.5778	6.1758
H12	3.9581	3.4182	2.1907	1.0843	3.2553	4.1674	3.4395	2.1534	5.0419	4.3067	2.4983		3.6062	5.2464
H13	4.4626	5.0954	4.6937	3.4114	1.0819	2.2445	3.1289	2.3836	5.2464	6.1758	5.5778	3.6062		2.8799
H14	3.4114	4.6937	5.0954	4.4626	2.2445	1.0819	2.3836	3.1289	3.6062	5.5778	6.1758	5.2464	2.8799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.709	C1	C2	H10	118.556
C1	C7	C6	149.212	C1	C7	N8	122.379
C2	C1	C7	115.912	C2	C1	H9	120.180
C2	C3	C4	121.709	C2	C3	H11	119.735
C3	C2	H10	119.735	C3	C4	N8	115.912
C3	C4	H12	120.180	C4	C3	H11	118.556
C4	N8	C5	149.212	C4	N8	C7	122.379
C5	C6	C7	91.590	C5	C6	H14	135.262
C5	N8	C7	88.410	C6	C5	N8	91.590
C6	C5	H13	135.262	C6	C7	N8	88.410
C7	C1	H9	123.908	C7	C6	H14	133.148
N8	C4	H12	123.908	N8	C5	H13	133.148

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B1B95/6-31G*

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	-0.245
2	C	-0.166
3	C	-0.166
4	C	-0.245
5	C	-0.167
6	C	-0.167
7	C	0.095
8	C	0.095
9	H	0.159
10	H	0.154
11	H	0.154
12	H	0.159
13	H	0.170
14	H	0.170

<r²>	218.638
(<r²>)^1/2	14.786

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)