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	hartrees
Energy at 0K	-155.926809
Energy at 298.15K	-155.933035
Nuclear repulsion energy	113.015014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3215	3103	21.29
2	A₁	3050	2943	44.00
3	A₁	1651	1593	0.83
4	A₁	1459	1408	0.35
5	A₁	1213	1171	1.72
6	A₁	1139	1099	0.16
7	A₁	999	964	0.13
8	A₁	914	882	1.32
9	A₂	3092	2984	0.00
10	A₂	1159	1118	0.00
11	A₂	1024	988	0.00
12	A₂	936	903	0.00
13	A₂	317	306	0.00
14	B₁	3105	2997	47.41
15	B₁	1088	1050	4.22
16	B₁	864	833	12.80
17	B₁	643	620	43.14
18	B₂	3181	3070	14.81
19	B₂	3043	2936	42.88
20	B₂	1432	1382	0.62
21	B₂	1320	1273	11.74
22	B₂	1219	1176	2.22
23	B₂	909	877	15.51
24	B₂	860	830	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.672	0.812
C2	0.000	-0.672	0.812
C3	0.000	0.782	-0.698
C4	0.000	-0.782	-0.698
H5	0.000	1.425	1.605
H6	0.000	-1.425	1.605
H7	0.894	1.246	-1.146
H8	-0.894	-1.246	-1.146
H9	-0.894	1.246	-1.146
H10	0.894	-1.246	-1.146

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3439	1.5146	2.0967	1.0936	2.2419	2.2284	2.8837	2.2284	2.8837
C2	1.3439		2.0967	1.5146	2.2419	1.0936	2.8837	2.2284	2.8837	2.2284
C3	1.5146	2.0967		1.5643	2.3915	3.1903	1.1028	2.2618	1.1028	2.2618
C4	2.0967	1.5146	1.5643		3.1903	2.3915	2.2618	1.1028	2.2618	1.1028
H5	1.0936	2.2419	2.3915	3.1903		2.8502	2.8986	3.9379	2.8986	3.9379
H6	2.2419	1.0936	3.1903	2.3915	2.8502		3.9379	2.8986	3.9379	2.8986
H7	2.2284	2.8837	1.1028	2.2618	2.8986	3.9379		3.0683	1.7889	2.4928
H8	2.8837	2.2284	2.2618	1.1028	3.9379	2.8986	3.0683		2.4928	1.7889
H9	2.2284	2.8837	1.1028	2.2618	2.8986	3.9379	1.7889	2.4928		3.0683
H10	2.8837	2.2284	2.2618	1.1028	3.9379	2.8986	2.4928	1.7889	3.0683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.173	C1	C2	H6	133.527
C1	C3	C4	85.827	C1	C3	H7	115.828
C1	C3	H9	115.828	C2	C1	C3	94.173
C2	C1	H5	133.527	C2	C4	C3	85.827
C2	C4	H8	115.828	C2	C4	H10	115.828
C3	C1	H5	132.300	C3	C4	H8	114.896
C3	C4	H10	114.896	C4	C2	H6	132.300
C4	C3	H7	114.896	C4	C3	H9	114.896
H7	C3	H9	108.403	H8	C4	H10	108.403

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3PW91/cc-pVDZ

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	-0.061
2	C	-0.061
3	C	-0.024
4	C	-0.024
5	H	-0.007
6	H	-0.007
7	H	0.047
8	H	0.047
9	H	0.047
10	H	0.047

<r²>	65.856
(<r²>)^1/2	8.115

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)