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	hartrees
Energy at 0K	-26.109800
Energy at 298.15K	-26.116056
Nuclear repulsion energy	60.097249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3105	36.56
2	A₁	3009	2932	64.77
3	A₁	1589	1548	1.91
4	A₁	1502	1463	1.12
5	A₁	1216	1185	1.99
6	A₁	1121	1092	0.10
7	A₁	996	970	0.12
8	A₁	879	857	3.13
9	A₂	3052	2974	0.00
10	A₂	1162	1132	0.00
11	A₂	1045	1018	0.00
12	A₂	942	918	0.00
13	A₂	321	313	0.00
14	B₁	3070	2992	94.42
15	B₁	1095	1067	7.60
16	B₁	864	842	19.80
17	B₁	669	652	70.69
18	B₂	3146	3066	22.89
19	B₂	2998	2922	66.15
20	B₂	1486	1448	0.85
21	B₂	1306	1273	12.59
22	B₂	1243	1211	5.56
23	B₂	889	866	16.06
24	B₂	872	850	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.682	0.850
C2	0.000	-0.682	0.850
C3	0.000	0.799	-0.691
C4	0.000	-0.799	-0.691
H5	0.000	1.431	1.638
H6	0.000	-1.431	1.638
H7	0.893	1.258	-1.136
H8	-0.893	-1.258	-1.136
H9	-0.893	1.258	-1.136
H10	0.893	-1.258	-1.136

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3637	1.5453	2.1371	1.0876	2.2552	2.2523	2.9163	2.2523	2.9163
C2	1.3637		2.1371	1.5453	2.2552	1.0876	2.9163	2.2523	2.9163	2.2523
C3	1.5453	2.1371		1.5980	2.4136	3.2247	1.0986	2.2866	1.0986	2.2866
C4	2.1371	1.5453	1.5980		3.2247	2.4136	2.2866	1.0986	2.2866	1.0986
H5	1.0876	2.2552	2.4136	3.2247		2.8621	2.9194	3.9656	2.9194	3.9656
H6	2.2552	1.0876	3.2247	2.4136	2.8621		3.9656	2.9194	3.9656	2.9194
H7	2.2523	2.9163	1.0986	2.2866	2.9194	3.9656		3.0865	1.7866	2.5169
H8	2.9163	2.2523	2.2866	1.0986	3.9656	2.9194	3.0865		2.5169	1.7866
H9	2.2523	2.9163	1.0986	2.2866	2.9194	3.9656	1.7866	2.5169		3.0865
H10	2.9163	2.2523	2.2866	1.0986	3.9656	2.9194	2.5169	1.7866	3.0865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.347	C1	C2	H6	133.537
C1	C3	C4	85.653	C1	C3	H7	115.803
C1	C3	H9	115.803	C2	C1	C3	94.347
C2	C1	H5	133.537	C2	C4	C3	85.653
C2	C4	H8	115.803	C2	C4	H10	115.803
C3	C1	H5	132.116	C3	C4	H8	114.724
C3	C4	H10	114.724	C4	C2	H6	132.116
C4	C3	H7	114.724	C4	C3	H9	114.724
H7	C3	H9	108.814	H8	C4	H10	108.814

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYP/CEP-121G

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	-0.095
2	C	-0.095
3	C	-0.347
4	C	-0.347
5	H	0.169
6	H	0.169
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137

<r²>	58.296
(<r²>)^1/2	7.635

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)