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	hartrees
Energy at 0K	-308.148817
Energy at 298.15K	-308.154583
HF Energy	-308.148817
Nuclear repulsion energy	312.361142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3326	3172	14.29
2	A₁	3260	3109	12.34
3	A₁	3241	3091	17.22
4	A₁	1750	1669	1.63
5	A₁	1600	1526	0.89
6	A₁	1543	1471	1.55
7	A₁	1475	1407	13.96
8	A₁	1230	1173	0.00
9	A₁	1128	1076	0.01
10	A₁	1095	1044	0.92
11	A₁	1009	963	3.26
12	A₁	832	793	0.16
13	A₁	557	532	0.04
14	A₂	1014	967	0.00
15	A₂	953	909	0.00
16	A₂	915	873	0.00
17	A₂	783	747	0.00
18	A₂	592	564	0.00
19	A₂	303	289	0.00
20	B₁	958	914	10.24
21	B₁	782	746	132.32
22	B₁	748	713	2.40
23	B₁	378	361	3.46
24	B₁	240	229	11.99
25	B₂	3290	3138	0.88
26	B₂	3253	3102	32.01
27	B₂	3226	3076	0.46
28	B₂	1701	1622	0.36
29	B₂	1495	1426	5.25
30	B₂	1340	1278	2.22
31	B₂	1282	1223	13.00
32	B₂	1127	1075	1.62
33	B₂	1079	1029	1.31
34	B₂	885	844	0.34
35	B₂	667	636	0.61
36	B₂	420	401	4.36

Atom	y (Å)	z (Å)
C1	1.442	-0.620
C2	0.686	-1.845
C3	-0.686	-1.845
C4	-1.442	-0.620
C5	-0.676	2.046
C6	0.676	2.046
C7	0.718	0.525
C8	-0.718	0.525
H9	2.524	-0.651
H10	1.223	-2.785
H11	-1.223	-2.785
H12	-2.524	-0.651
H13	-1.442	2.805
H14	1.442	2.805

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4392	2.4546	2.8838	3.4048	2.7737	1.3547	2.4444	1.0824	2.1755	3.4330	3.9658	4.4772	3.4250
C2	1.4392		1.3711	2.4546	4.1217	3.8903	2.3696	2.7538	2.1920	1.0827	2.1273	3.4242	5.1130	4.7105
C3	2.4546	1.3711		1.4392	3.8903	4.1217	2.7538	2.3696	3.4242	2.1273	1.0827	2.1920	4.7105	5.1130
C4	2.8838	2.4546	1.4392		2.7737	3.4048	2.4444	1.3547	3.9658	3.4330	2.1755	1.0824	3.4250	4.4772
C5	3.4048	4.1217	3.8903	2.7737		1.3521	2.0630	1.5214	4.1845	5.1901	4.8611	3.2687	1.0782	2.2497
C6	2.7737	3.8903	4.1217	3.4048	1.3521		1.5214	2.0630	3.2687	4.8611	5.1901	4.1845	2.2497	1.0782
C7	1.3547	2.3696	2.7538	2.4444	2.0630	1.5214		1.4356	2.1549	3.3477	3.8364	3.4482	3.1403	2.3922
C8	2.4444	2.7538	2.3696	1.3547	1.5214	2.0630	1.4356		3.4482	3.8364	3.3477	2.1549	2.3922	3.1403
H9	1.0824	2.1920	3.4242	3.9658	4.1845	3.2687	2.1549	3.4482		2.4992	4.3117	5.0476	5.2598	3.6210
H10	2.1755	1.0827	2.1273	3.4330	5.1901	4.8611	3.3477	3.8364	2.4992		2.4456	4.3117	6.1920	5.5937
H11	3.4330	2.1273	1.0827	2.1755	4.8611	5.1901	3.8364	3.3477	4.3117	2.4456		2.4992	5.5937	6.1920
H12	3.9658	3.4242	2.1920	1.0824	3.2687	4.1845	3.4482	2.1549	5.0476	4.3117	2.4992		3.6210	5.2598
H13	4.4772	5.1130	4.7105	3.4250	1.0782	2.2497	3.1403	2.3922	5.2598	6.1920	5.5937	3.6210		2.8833
H14	3.4250	4.7105	5.1130	4.4772	2.2497	1.0782	2.3922	3.1403	3.6210	5.5937	6.1920	5.2598	2.8833

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.704	C1	C2	H10	118.545
C1	C7	C6	149.262	C1	C7	N8	122.310
C2	C1	C7	115.986	C2	C1	H9	120.087
C2	C3	C4	121.704	C2	C3	H11	119.751
C3	C2	H10	119.751	C3	C4	N8	115.986
C3	C4	H12	120.087	C4	C3	H11	118.545
C4	N8	C5	149.262	C4	N8	C7	122.310
C5	C6	C7	91.572	C5	C6	H14	135.242
C5	N8	C7	88.428	C6	C5	N8	91.572
C6	C5	H13	135.242	C6	C7	N8	88.428
C7	C1	H9	123.927	C7	C6	H14	133.186
N8	C4	H12	123.927	N8	C5	H13	133.186

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	-0.169
2	C	-0.169
3	C	-0.169
4	C	-0.169
5	C	-0.086
6	C	-0.086
7	C	-0.074
8	C	-0.074
9	H	0.163
10	H	0.151
11	H	0.151
12	H	0.163
13	H	0.184
14	H	0.184

<r²>	220.379
(<r²>)^1/2	14.845

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)