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	hartrees
Energy at 0K	-308.072467
Energy at 298.15K	-308.077898
HF Energy	-308.072467
Nuclear repulsion energy	311.689913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3167	3129	10.64
2	A₁	3127	3089	14.20
3	A₁	3111	3073	6.69
4	A₁	1655	1635	2.54
5	A₁	1521	1502	2.39
6	A₁	1470	1452	2.00
7	A₁	1399	1382	7.91
8	A₁	1153	1139	0.02
9	A₁	1078	1065	0.01
10	A₁	1031	1019	0.92
11	A₁	966	955	4.48
12	A₁	798	789	0.20
13	A₁	534	527	0.23
14	A₂	929	918	0.00
15	A₂	885	874	0.00
16	A₂	846	835	0.00
17	A₂	762	752	0.00
18	A₂	567	560	0.00
19	A₂	285	282	0.00
20	B₁	885	874	7.56
21	B₁	720	712	103.74
22	B₁	692	683	0.54
23	B₁	348	344	2.92
24	B₁	222	219	12.07
25	B₂	3138	3100	2.43
26	B₂	3118	3080	28.77
27	B₂	3101	3063	0.21
28	B₂	1598	1579	0.12
29	B₂	1416	1399	3.42
30	B₂	1264	1248	4.01
31	B₂	1213	1198	13.64
32	B₂	1069	1056	2.38
33	B₂	1023	1011	0.70
34	B₂	845	835	0.42
35	B₂	635	627	0.86
36	B₂	407	402	3.99

Atom	y (Å)	z (Å)
C1	1.447	-0.625
C2	0.690	-1.846
C3	-0.690	-1.846
C4	-1.447	-0.625
C5	-0.679	2.048
C6	0.679	2.048
C7	0.713	0.526
C8	-0.713	0.526
H9	2.537	-0.648
H10	1.225	-2.797
H11	-1.225	-2.797
H12	-2.537	-0.648
H13	-1.438	2.828
H14	1.438	2.828

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4363	2.4612	2.8932	3.4145	2.7806	1.3648	2.4468	1.0907	2.1829	3.4432	3.9837	4.4987	3.4525
C2	1.4363		1.3807	2.4612	4.1272	3.8936	2.3719	2.7557	2.2010	1.0908	2.1386	3.4424	5.1352	4.7329
C3	2.4612	1.3807		1.4363	3.8936	4.1272	2.7557	2.3719	3.4424	2.1386	1.0908	2.2010	4.7329	5.1352
C4	2.8932	2.4612	1.4363		2.7806	3.4145	2.4468	1.3648	3.9837	3.4432	2.1829	1.0907	3.4525	4.4987
C5	3.4145	4.1272	3.8936	2.7806		1.3572	2.0619	1.5221	4.1962	5.2049	4.8749	3.2744	1.0883	2.2553
C6	2.7806	3.8936	4.1272	3.4145	1.3572		1.5221	2.0619	3.2744	4.8749	5.2049	4.1962	2.2553	1.0883
C7	1.3648	2.3719	2.7557	2.4468	2.0619	1.5221		1.4254	2.1695	3.3618	3.8464	3.4553	3.1499	2.4132
C8	2.4468	2.7557	2.3719	1.3648	1.5221	2.0619	1.4254		3.4553	3.8464	3.3618	2.1695	2.4132	3.1499
H9	1.0907	2.2010	3.4424	3.9837	4.1962	3.2744	2.1695	3.4553		2.5170	4.3325	5.0740	5.2801	3.6457
H10	2.1829	1.0908	2.1386	3.4432	5.2049	4.8749	3.3618	3.8464	2.5170		2.4507	4.3325	6.2228	5.6282
H11	3.4432	2.1386	1.0908	2.1829	4.8749	5.2049	3.8464	3.3618	4.3325	2.4507		2.5170	5.6282	6.2228
H12	3.9837	3.4424	2.2010	1.0907	3.2744	4.1962	3.4553	2.1695	5.0740	4.3325	2.5170		3.6457	5.2801
H13	4.4987	5.1352	4.7329	3.4525	1.0883	2.2553	3.1499	2.4132	5.2801	6.2228	5.6282	3.6457		2.8751
H14	3.4525	4.7329	5.1352	4.4987	2.2553	1.0883	2.4132	3.1499	3.6457	5.6282	6.2228	5.2801	2.8751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.771	C1	C2	H10	118.858
C1	C7	C6	148.756	C1	C7	N8	122.528
C2	C1	C7	115.701	C2	C1	H9	120.537
C2	C3	C4	121.771	C2	C3	H11	119.371
C3	C2	H10	119.371	C3	C4	N8	115.701
C3	C4	H12	120.537	C4	C3	H11	118.858
C4	N8	C5	148.756	C4	N8	C7	122.528
C5	C6	C7	91.284	C5	C6	H14	134.215
C5	N8	C7	88.716	C6	C5	N8	91.284
C6	C5	H13	134.215	C6	C7	N8	88.716
C7	C1	H9	123.761	C7	C6	H14	134.501
N8	C4	H12	123.761	N8	C5	H13	134.501

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.124
2	C	-0.098
3	C	-0.098
4	C	-0.124
5	C	-0.148
6	C	-0.148
7	C	0.013
8	C	0.013
9	H	0.100
10	H	0.107
11	H	0.107
12	H	0.100
13	H	0.150
14	H	0.150

<r²>	221.836
(<r²>)^1/2	14.894

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)