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	hartrees
Energy at 0K	-308.252771
Energy at 298.15K	-308.258399
HF Energy	-308.252771
Nuclear repulsion energy	312.554080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3131	12.00
2	A₁	3220	3086	14.42
3	A₁	3205	3072	11.40
4	A₁	1726	1655	2.90
5	A₁	1598	1532	0.91
6	A₁	1525	1462	2.19
7	A₁	1453	1393	10.38
8	A₁	1192	1142	0.01
9	A₁	1119	1072	0.06
10	A₁	1075	1030	0.66
11	A₁	993	952	3.99
12	A₁	826	792	0.38
13	A₁	549	526	0.15
14	A₂	964	924	0.00
15	A₂	915	877	0.00
16	A₂	877	841	0.00
17	A₂	778	745	0.00
18	A₂	581	557	0.00
19	A₂	296	283	0.00
20	B₁	912	874	7.96
21	B₁	752	720	99.85
22	B₁	725	695	0.51
23	B₁	362	347	1.79
24	B₁	236	226	9.53
25	B₂	3236	3101	1.67
26	B₂	3213	3079	30.35
27	B₂	3192	3060	0.04
28	B₂	1674	1605	0.42
29	B₂	1468	1407	3.68
30	B₂	1310	1255	4.63
31	B₂	1258	1206	11.73
32	B₂	1104	1058	1.95
33	B₂	1052	1008	1.12
34	B₂	874	838	0.50
35	B₂	653	626	0.76
36	B₂	424	407	4.10

Atom	y (Å)	z (Å)
C1	1.441	-0.619
C2	0.685	-1.844
C3	-0.685	-1.844
C4	-1.441	-0.619
C5	-0.674	2.041
C6	0.674	2.041
C7	0.716	0.527
C8	-0.716	0.527
H9	2.527	-0.647
H10	1.224	-2.788
H11	-1.224	-2.788
H12	-2.527	-0.647
H13	-1.444	2.804
H14	1.444	2.804

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4401	2.4545	2.8826	3.3986	2.7681	1.3563	2.4428	1.0865	2.1796	3.4364	3.9688	4.4766	3.4229
C2	1.4401		1.3706	2.4545	4.1165	3.8855	2.3720	2.7548	2.1969	1.0862	2.1298	3.4285	5.1130	4.7101
C3	2.4545	1.3706		1.4401	3.8855	4.1165	2.7548	2.3720	3.4285	2.1298	1.0862	2.1969	4.7101	5.1130
C4	2.8826	2.4545	1.4401		2.7681	3.3986	2.4428	1.3563	3.9688	3.4364	2.1796	1.0865	3.4229	4.4766
C5	3.3986	4.1165	3.8855	2.7681		1.3489	2.0554	1.5143	4.1809	5.1885	4.8598	3.2651	1.0837	2.2516
C6	2.7681	3.8855	4.1165	3.3986	1.3489		1.5143	2.0554	3.2651	4.8598	5.1885	4.1809	2.2516	1.0837
C7	1.3563	2.3720	2.7548	2.4428	2.0554	1.5143		1.4320	2.1590	3.3536	3.8410	3.4496	3.1383	2.3904
C8	2.4428	2.7548	2.3720	1.3563	1.5143	2.0554	1.4320		3.4496	3.8410	3.3536	2.1590	2.3904	3.1383
H9	1.0865	2.1969	3.4285	3.9688	4.1809	3.2651	2.1590	3.4496		2.5056	4.3192	5.0548	5.2616	3.6176
H10	2.1796	1.0862	2.1298	3.4364	5.1885	4.8598	3.3536	3.8410	2.5056		2.4486	4.3192	6.1957	5.5960
H11	3.4364	2.1298	1.0862	2.1796	4.8598	5.1885	3.8410	3.3536	4.3192	2.4486		2.5056	5.5960	6.1957
H12	3.9688	3.4285	2.1969	1.0865	3.2651	4.1809	3.4496	2.1590	5.0548	4.3192	2.5056		3.6176	5.2616
H13	4.4766	5.1130	4.7101	3.4229	1.0837	2.2516	3.1383	2.3904	5.2616	6.1957	5.5960	3.6176		2.8878
H14	3.4229	4.7101	5.1130	4.4766	2.2516	1.0837	2.3904	3.1383	3.6176	5.5960	6.1957	5.2616	2.8878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.664	C1	C2	H10	118.586
C1	C7	C6	149.242	C1	C7	N8	122.329
C2	C1	C7	116.007	C2	C1	H9	120.152
C2	C3	C4	121.664	C2	C3	H11	119.750
C3	C2	H10	119.750	C3	C4	N8	116.007
C3	C4	H12	120.152	C4	C3	H11	118.586
C4	N8	C5	149.242	C4	N8	C7	122.329
C5	C6	C7	91.571	C5	C6	H14	135.237
C5	N8	C7	88.429	C6	C5	N8	91.571
C6	C5	H13	135.237	C6	C7	N8	88.429
C7	C1	H9	123.841	C7	C6	H14	133.192
N8	C4	H12	123.841	N8	C5	H13	133.192

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3PW91/6-31G**

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	-0.207
2	C	-0.127
3	C	-0.127
4	C	-0.207
5	C	-0.132
6	C	-0.132
7	C	0.090
8	C	0.090
9	H	0.123
10	H	0.118
11	H	0.118
12	H	0.123
13	H	0.136
14	H	0.136

<r²>	219.895
(<r²>)^1/2	14.829

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)