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	hartrees
Energy at 0K	-308.279167
Energy at 298.15K	-308.284796
HF Energy	-308.279167
Nuclear repulsion energy	313.966926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3128	15.99
2	A₁	3223	3090	19.30
3	A₁	3207	3074	13.28
4	A₁	1736	1664	3.27
5	A₁	1607	1540	1.03
6	A₁	1530	1467	2.87
7	A₁	1457	1397	10.84
8	A₁	1195	1145	0.01
9	A₁	1121	1074	0.06
10	A₁	1072	1028	0.82
11	A₁	996	954	5.00
12	A₁	829	795	0.53
13	A₁	548	525	0.15
14	A₂	965	925	0.00
15	A₂	917	879	0.00
16	A₂	879	843	0.00
17	A₂	778	745	0.00
18	A₂	583	558	0.00
19	A₂	294	282	0.00
20	B₁	911	874	8.28
21	B₁	749	718	120.81
22	B₁	720	690	0.75
23	B₁	359	344	2.74
24	B₁	232	222	13.76
25	B₂	3232	3098	4.16
26	B₂	3215	3082	40.91
27	B₂	3194	3062	0.03
28	B₂	1685	1615	0.41
29	B₂	1474	1413	4.09
30	B₂	1314	1259	5.34
31	B₂	1261	1209	12.61
32	B₂	1107	1061	2.09
33	B₂	1057	1013	0.73
34	B₂	879	843	0.64
35	B₂	652	625	0.88
36	B₂	421	403	4.31

Atom	y (Å)	z (Å)
C1	1.434	-0.616
C2	0.681	-1.835
C3	-0.681	-1.835
C4	-1.434	-0.616
C5	-0.670	2.031
C6	0.670	2.031
C7	0.713	0.524
C8	-0.713	0.524
H9	2.517	-0.645
H10	1.217	-2.776
H11	-1.217	-2.776
H12	-2.517	-0.645
H13	-1.438	2.792
H14	1.438	2.792

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4330	2.4414	2.8683	3.3818	2.7550	1.3486	2.4303	1.0832	2.1709	3.4198	3.9512	4.4567	3.4080
C2	1.4330		1.3622	2.4414	4.0956	3.8662	2.3586	2.7394	2.1879	1.0829	2.1187	3.4123	5.0892	4.6886
C3	2.4414	1.3622		1.4330	3.8662	4.0956	2.7394	2.3586	3.4123	2.1187	1.0829	2.1879	4.6886	5.0892
C4	2.8683	2.4414	1.4330		2.7550	3.3818	2.4303	1.3486	3.9512	3.4198	2.1709	1.0832	3.4080	4.4567
C5	3.3818	4.0956	3.8662	2.7550		1.3409	2.0460	1.5084	4.1618	5.1644	4.8381	3.2512	1.0806	2.2412
C6	2.7550	3.8662	4.0956	3.3818	1.3409		1.5084	2.0460	3.2512	4.8381	5.1644	4.1618	2.2412	1.0806
C7	1.3486	2.3586	2.7394	2.4303	2.0460	1.5084		1.4250	2.1495	3.3376	3.8222	3.4342	3.1258	2.3818
C8	2.4303	2.7394	2.3586	1.3486	1.5084	2.0460	1.4250		3.4342	3.8222	3.3376	2.1495	2.3818	3.1258
H9	1.0832	2.1879	3.4123	3.9512	4.1618	3.2512	2.1495	3.4342		2.4962	4.2994	5.0339	5.2394	3.6025
H10	2.1709	1.0829	2.1187	3.4198	5.1644	4.8381	3.3376	3.8222	2.4962		2.4343	4.2994	6.1686	5.5724
H11	3.4198	2.1187	1.0829	2.1709	4.8381	5.1644	3.8222	3.3376	4.2994	2.4343		2.4962	5.5724	6.1686
H12	3.9512	3.4123	2.1879	1.0832	3.2512	4.1618	3.4342	2.1495	5.0339	4.2994	2.4962		3.6025	5.2394
H13	4.4567	5.0892	4.6886	3.4080	1.0806	2.2412	3.1258	2.3818	5.2394	6.1686	5.5724	3.6025		2.8752
H14	3.4080	4.6886	5.0892	4.4567	2.2412	1.0806	2.3818	3.1258	3.6025	5.5724	6.1686	5.2394	2.8752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.704	C1	C2	H10	118.623
C1	C7	C6	149.247	C1	C7	N8	122.351
C2	C1	C7	115.945	C2	C1	H9	120.174
C2	C3	C4	121.704	C2	C3	H11	119.673
C3	C2	H10	119.673	C3	C4	N8	115.945
C3	C4	H12	120.174	C4	C3	H11	118.623
C4	N8	C5	149.247	C4	N8	C7	122.351
C5	C6	C7	91.598	C5	C6	H14	135.231
C5	N8	C7	88.402	C6	C5	N8	91.598
C6	C5	H13	135.231	C6	C7	N8	88.402
C7	C1	H9	123.881	C7	C6	H14	133.171
N8	C4	H12	123.881	N8	C5	H13	133.171

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: B1B95/6-311G*

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	-0.234
2	C	-0.216
3	C	-0.216
4	C	-0.234
5	C	-0.213
6	C	-0.213
7	C	0.047
8	C	0.047
9	H	0.205
10	H	0.202
11	H	0.202
12	H	0.205
13	H	0.209
14	H	0.209

<r²>	218.572
(<r²>)^1/2	14.784

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)