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	hartrees
Energy at 0K	-308.335230
Energy at 298.15K	-308.340830
HF Energy	-308.335230
Nuclear repulsion energy	313.345611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3135	7.49
2	A₁	3207	3092	10.59
3	A₁	3192	3078	8.69
4	A₁	1710	1649	2.46
5	A₁	1581	1525	2.60
6	A₁	1507	1453	3.09
7	A₁	1443	1392	10.98
8	A₁	1191	1149	0.00
9	A₁	1107	1068	0.01
10	A₁	1067	1029	1.04
11	A₁	985	950	5.71
12	A₁	822	792	0.39
13	A₁	550	530	0.19
14	A₂	943	910	0.00
15	A₂	922	889	0.00
16	A₂	877	846	0.00
17	A₂	742	715	0.00
18	A₂	560	540	0.00
19	A₂	291	280	0.00
20	B₁	909	877	10.19
21	B₁	748	721	122.15
22	B₁	718	693	0.65
23	B₁	357	344	2.15
24	B₁	227	219	12.52
25	B₂	3221	3106	1.06
26	B₂	3199	3085	23.95
27	B₂	3180	3066	0.01
28	B₂	1660	1600	0.41
29	B₂	1461	1409	4.17
30	B₂	1306	1259	4.80
31	B₂	1255	1210	13.07
32	B₂	1100	1061	2.87
33	B₂	1056	1018	0.60
34	B₂	875	844	0.57
35	B₂	656	633	0.77
36	B₂	421	406	4.45

Atom	y (Å)	z (Å)
C1	1.437	-0.617
C2	0.683	-1.839
C3	-0.683	-1.839
C4	-1.437	-0.617
C5	-0.672	2.036
C6	0.672	2.036
C7	0.714	0.525
C8	-0.714	0.525
H9	2.521	-0.646
H10	1.220	-2.781
H11	-1.220	-2.781
H12	-2.521	-0.646
H13	-1.440	2.798
H14	1.440	2.798

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4361	2.4467	2.8735	3.3894	2.7612	1.3509	2.4354	1.0844	2.1747	3.4266	3.9577	4.4651	3.4146
C2	1.4361		1.3655	2.4467	4.1056	3.8755	2.3640	2.7459	2.1915	1.0842	2.1231	3.4186	5.0998	4.6983
C3	2.4467	1.3655		1.4361	3.8755	4.1056	2.7459	2.3640	3.4186	2.1231	1.0842	2.1915	4.6983	5.0998
C4	2.8735	2.4467	1.4361		2.7612	3.3894	2.4354	1.3509	3.9577	3.4266	2.1747	1.0844	3.4146	4.4651
C5	3.3894	4.1056	3.8755	2.7612		1.3447	2.0515	1.5123	4.1701	5.1755	4.8481	3.2573	1.0814	2.2456
C6	2.7612	3.8755	4.1056	3.3894	1.3447		1.5123	2.0515	3.2573	4.8481	5.1755	4.1701	2.2456	1.0814
C7	1.3509	2.3640	2.7459	2.4354	2.0515	1.5123		1.4290	2.1523	3.3439	3.8299	3.4404	3.1321	2.3861
C8	2.4354	2.7459	2.3640	1.3509	1.5123	2.0515	1.4290		3.4404	3.8299	3.3439	2.1523	2.3861	3.1321
H9	1.0844	2.1915	3.4186	3.9577	4.1701	3.2573	2.1523	3.4404		2.5000	4.3073	5.0416	5.2485	3.6090
H10	2.1747	1.0842	2.1231	3.4266	5.1755	4.8481	3.3439	3.8299	2.5000		2.4403	4.3073	6.1804	5.5828
H11	3.4266	2.1231	1.0842	2.1747	4.8481	5.1755	3.8299	3.3439	4.3073	2.4403		2.5000	5.5828	6.1804
H12	3.9577	3.4186	2.1915	1.0844	3.2573	4.1701	3.4404	2.1523	5.0416	4.3073	2.5000		3.6090	5.2485
H13	4.4651	5.0998	4.6983	3.4146	1.0814	2.2456	3.1321	2.3861	5.2485	6.1804	5.5828	3.6090		2.8805
H14	3.4146	4.6983	5.0998	4.4651	2.2456	1.0814	2.3861	3.1321	3.6090	5.5828	6.1804	5.2485	2.8805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.671	C1	C2	H10	118.614
C1	C7	C6	149.274	C1	C7	N8	122.323
C2	C1	C7	116.006	C2	C1	H9	120.149
C2	C3	C4	121.671	C2	C3	H11	119.715
C3	C2	H10	119.715	C3	C4	N8	116.006
C3	C4	H12	120.149	C4	C3	H11	118.614
C4	N8	C5	149.274	C4	N8	C7	122.323
C5	C6	C7	91.597	C5	C6	H14	135.244
C5	N8	C7	88.403	C6	C5	N8	91.597
C6	C5	H13	135.244	C6	C7	N8	88.403
C7	C1	H9	123.846	C7	C6	H14	133.159
N8	C4	H12	123.846	N8	C5	H13	133.159

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B3PW91/TZVP

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	-0.122
3	C	-0.122
4	C	-0.124
5	C	-0.179
6	C	-0.179
7	C	0.068
8	C	0.068
9	H	0.118
10	H	0.114
11	H	0.114
12	H	0.118
13	H	0.125
14	H	0.125

<r²>	219.576
(<r²>)^1/2	14.818

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)