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	hartrees
Energy at 0K	-156.027696
Energy at 298.15K	-156.033938
Nuclear repulsion energy	113.337466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3194	3089	20.71
2	A₁	3033	2933	48.82
3	A₁	1631	1577	1.62
4	A₁	1488	1439	0.78
5	A₁	1214	1174	2.62
6	A₁	1133	1096	0.06
7	A₁	999	966	0.00
8	A₁	884	855	0.94
9	A₂	3062	2961	0.00
10	A₂	1170	1132	0.00
11	A₂	1040	1005	0.00
12	A₂	945	914	0.00
13	A₂	323	313	0.00
14	B₁	3077	2975	46.63
15	B₁	1099	1063	7.27
16	B₁	868	840	18.35
17	B₁	651	629	47.38
18	B₂	3163	3059	15.72
19	B₂	3028	2928	44.47
20	B₂	1469	1421	1.11
21	B₂	1322	1279	12.66
22	B₂	1242	1201	3.86
23	B₂	896	866	13.99
24	B₂	864	835	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.813
C2	0.000	-0.667	0.813
C3	0.000	0.785	-0.699
C4	0.000	-0.785	-0.699
H5	0.000	1.412	1.598
H6	0.000	-1.412	1.598
H7	0.887	1.243	-1.141
H8	-0.887	-1.243	-1.141
H9	-0.887	1.243	-1.141
H10	0.887	-1.243	-1.141

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3348	1.5158	2.0961	1.0820	2.2226	2.2214	2.8729	2.2214	2.8729
C2	1.3348		2.0961	1.5158	2.2226	1.0820	2.8729	2.2214	2.8729	2.2214
C3	1.5158	2.0961		1.5703	2.3804	3.1781	1.0916	2.2574	1.0916	2.2574
C4	2.0961	1.5158	1.5703		3.1781	2.3804	2.2574	1.0916	2.2574	1.0916
H5	1.0820	2.2226	2.3804	3.1781		2.8237	2.8838	3.9162	2.8838	3.9162
H6	2.2226	1.0820	3.1781	2.3804	2.8237		3.9162	2.8838	3.9162	2.8838
H7	2.2214	2.8729	1.0916	2.2574	2.8838	3.9162		3.0537	1.7731	2.4863
H8	2.8729	2.2214	2.2574	1.0916	3.9162	2.8838	3.0537		2.4863	1.7731
H9	2.2214	2.8729	1.0916	2.2574	2.8838	3.9162	1.7731	2.4863		3.0537
H10	2.8729	2.2214	2.2574	1.0916	3.9162	2.8838	2.4863	1.7731	3.0537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.455	C1	C2	H6	133.475
C1	C3	C4	85.545	C1	C3	H7	115.898
C1	C3	H9	115.898	C2	C1	C3	94.455
C2	C1	H5	133.475	C2	C4	C3	85.545
C2	C4	H8	115.898	C2	C4	H10	115.898
C3	C1	H5	132.070	C3	C4	H8	114.808
C3	C4	H10	114.808	C4	C2	H6	132.070
C4	C3	H7	114.808	C4	C3	H9	114.808
H7	C3	H9	108.615	H8	C4	H10	108.615

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.075
2	C	-0.075
3	C	-0.387
4	C	-0.387
5	H	0.165
6	H	0.165
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149

<r²>	65.929
(<r²>)^1/2	8.120

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)