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	hartrees
Energy at 0K	-155.923367
Energy at 298.15K	-155.929539
HF Energy	-155.923367
Nuclear repulsion energy	112.991030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3139	3095	31.95
2	A₁	2986	2944	58.89
3	A₁	1593	1570	1.41
4	A₁	1453	1433	0.17
5	A₁	1182	1166	1.93
6	A₁	1111	1096	0.02
7	A₁	980	967	0.02
8	A₁	865	853	0.85
9	A₂	3017	2975	0.00
10	A₂	1144	1128	0.00
11	A₂	1016	1002	0.00
12	A₂	905	893	0.00
13	A₂	315	310	0.00
14	B₁	3032	2989	60.64
15	B₁	1075	1060	5.22
16	B₁	850	838	14.71
17	B₁	628	619	43.34
18	B₂	3107	3064	24.41
19	B₂	2981	2939	53.80
20	B₂	1436	1416	0.39
21	B₂	1288	1270	11.99
22	B₂	1209	1192	3.01
23	B₂	877	865	12.91
24	B₂	859	847	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.814
C2	0.000	-0.671	0.814
C3	0.000	0.787	-0.700
C4	0.000	-0.787	-0.700
H5	0.000	1.420	1.602
H6	0.000	-1.420	1.602
H7	0.890	1.246	-1.145
H8	-0.890	-1.246	-1.145
H9	-0.890	1.246	-1.145
H10	0.890	-1.246	-1.145

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3424	1.5183	2.1016	1.0868	2.2345	2.2273	2.8820	2.2273	2.8820
C2	1.3424		2.1016	1.5183	2.2345	1.0868	2.8820	2.2273	2.8820	2.2273
C3	1.5183	2.1016		1.5731	2.3871	3.1884	1.0961	2.2630	1.0961	2.2630
C4	2.1016	1.5183	1.5731		3.1884	2.3871	2.2630	1.0961	2.2630	1.0961
H5	1.0868	2.2345	2.3871	3.1884		2.8398	2.8928	3.9299	2.8928	3.9299
H6	2.2345	1.0868	3.1884	2.3871	2.8398		3.9299	2.8928	3.9299	2.8928
H7	2.2273	2.8820	1.0961	2.2630	2.8928	3.9299		3.0622	1.7802	2.4916
H8	2.8820	2.2273	2.2630	1.0961	3.9299	2.8928	3.0622		2.4916	1.7802
H9	2.2273	2.8820	1.0961	2.2630	2.8928	3.9299	1.7802	2.4916		3.0622
H10	2.8820	2.2273	2.2630	1.0961	3.9299	2.8928	2.4916	1.7802	3.0622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.307	C1	C2	H6	133.549
C1	C3	C4	85.693	C1	C3	H7	115.905
C1	C3	H9	115.905	C2	C1	C3	94.307
C2	C1	H5	133.549	C2	C4	C3	85.693
C2	C4	H8	115.905	C2	C4	H10	115.905
C3	C1	H5	132.144	C3	C4	H8	114.782
C3	C4	H10	114.782	C4	C2	H6	132.144
C4	C3	H7	114.782	C4	C3	H9	114.782
H7	C3	H9	108.543	H8	C4	H10	108.543

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B97D3/cc-pVTZ

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	-0.129
2	C	-0.129
3	C	-0.092
4	C	-0.092
5	H	0.085
6	H	0.085
7	H	0.068
8	H	0.068
9	H	0.068
10	H	0.068

<r²>	66.080
(<r²>)^1/2	8.129

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)