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	hartrees
Energy at 0K	-308.298328
Energy at 298.15K	-308.304000
HF Energy	-308.298328
Nuclear repulsion energy	313.029435

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3129	10.67
2	A₁	3240	3083	12.85
3	A₁	3225	3069	11.35
4	A₁	1741	1657	3.02
5	A₁	1613	1535	0.80
6	A₁	1537	1463	2.43
7	A₁	1463	1392	10.97
8	A₁	1198	1140	0.01
9	A₁	1127	1072	0.09
10	A₁	1082	1030	0.66
11	A₁	1000	951	4.22
12	A₁	833	792	0.43
13	A₁	552	525	0.15
14	A₂	974	927	0.00
15	A₂	925	880	0.00
16	A₂	885	842	0.00
17	A₂	782	744	0.00
18	A₂	585	557	0.00
19	A₂	297	283	0.00
20	B₁	920	875	8.05
21	B₁	758	721	102.86
22	B₁	731	696	0.19
23	B₁	364	346	1.84
24	B₁	238	226	9.89
25	B₂	3257	3099	1.24
26	B₂	3234	3077	27.77
27	B₂	3212	3057	0.07
28	B₂	1691	1609	0.50
29	B₂	1478	1407	3.85
30	B₂	1318	1254	5.25
31	B₂	1267	1206	11.44
32	B₂	1111	1058	2.04
33	B₂	1060	1008	1.04
34	B₂	881	838	0.59
35	B₂	656	625	0.76
36	B₂	427	407	4.16

Atom	y (Å)	z (Å)
C1	1.439	-0.618
C2	0.684	-1.841
C3	-0.684	-1.841
C4	-1.439	-0.618
C5	-0.673	2.038
C6	0.673	2.038
C7	0.715	0.526
C8	-0.715	0.526
H9	2.523	-0.646
H10	1.222	-2.783
H11	-1.222	-2.783
H12	-2.523	-0.646
H13	-1.441	2.800
H14	1.441	2.800

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.4380	2.4506	2.8783	3.3930	2.7637	1.3538	2.4386	1.0847	2.1763	3.4307	3.9627	4.4693	3.4175
C2	1.4380		1.3680	2.4506	4.1097	3.8792	2.3676	2.7497	2.1937	1.0844	2.1257	3.4229	5.1046	4.7025
C3	2.4506	1.3680		1.4380	3.8792	4.1097	2.7497	2.3676	3.4229	2.1257	1.0844	2.1937	4.7025	5.1046
C4	2.8783	2.4506	1.4380		2.7637	3.3930	2.4386	1.3538	3.9627	3.4307	2.1763	1.0847	3.4175	4.4693
C5	3.3930	4.1097	3.8792	2.7637		1.3460	2.0521	1.5124	4.1738	5.1798	4.8520	3.2599	1.0819	2.2472
C6	2.7637	3.8792	4.1097	3.3930	1.3460		1.5124	2.0521	3.2599	4.8520	5.1798	4.1738	2.2472	1.0819
C7	1.3538	2.3676	2.7497	2.4386	2.0521	1.5124		1.4293	2.1553	3.3477	3.8340	3.4437	3.1333	2.3870
C8	2.4386	2.7497	2.3676	1.3538	1.5124	2.0521	1.4293		3.4437	3.8340	3.3477	2.1553	2.3870	3.1333
H9	1.0847	2.1937	3.4229	3.9627	4.1738	3.2599	2.1553	3.4437		2.5022	4.3120	5.0469	5.2527	3.6119
H10	2.1763	1.0844	2.1257	3.4307	5.1798	4.8520	3.3477	3.8340	2.5022		2.4436	4.3120	6.1854	5.5872
H11	3.4307	2.1257	1.0844	2.1763	4.8520	5.1798	3.8340	3.3477	4.3120	2.4436		2.5022	5.5872	6.1854
H12	3.9627	3.4229	2.1937	1.0847	3.2599	4.1738	3.4437	2.1553	5.0469	4.3120	2.5022		3.6119	5.2527
H13	4.4693	5.1046	4.7025	3.4175	1.0819	2.2472	3.1333	2.3870	5.2527	6.1854	5.5872	3.6119		2.8821
H14	3.4175	4.7025	5.1046	4.4693	2.2472	1.0819	2.3870	3.1333	3.6119	5.5872	6.1854	5.2527	2.8821

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.677	C1	C2	H10	118.592
C1	C7	C6	149.224	C1	C7	N8	122.354
C2	C1	C7	115.968	C2	C1	H9	120.175
C2	C3	C4	121.677	C2	C3	H11	119.730
C3	C2	H10	119.730	C3	C4	N8	115.968
C3	C4	H12	120.175	C4	C3	H11	118.592
C4	N8	C5	149.224	C4	N8	C7	122.354
C5	C6	C7	91.578	C5	C6	H14	135.224
C5	N8	C7	88.422	C6	C5	N8	91.578
C6	C5	H13	135.224	C6	C7	N8	88.422
C7	C1	H9	123.856	C7	C6	H14	133.197
N8	C4	H12	123.856	N8	C5	H13	133.197

All results from a given calculation for C₈H₆ (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G**

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	-0.134
3	C	-0.134
4	C	-0.207
5	C	-0.131
6	C	-0.131
7	C	0.078
8	C	0.078
9	H	0.129
10	H	0.124
11	H	0.124
12	H	0.129
13	H	0.141
14	H	0.141

<r²>	219.282
(<r²>)^1/2	14.808

All results from a given calculation for C8H6 (benzocyclobutadiene)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (benzocyclobutadiene)