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	hartrees
Energy at 0K	-155.975191
Energy at 298.15K	-155.981503
HF Energy	-155.975191
Nuclear repulsion energy	113.652486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3096	20.41
2	A₁	3076	2941	46.20
3	A₁	1670	1596	1.16
4	A₁	1506	1439	0.54
5	A₁	1244	1190	2.62
6	A₁	1156	1106	0.12
7	A₁	1018	974	0.00
8	A₁	913	872	1.21
9	A₂	3112	2975	0.00
10	A₂	1192	1139	0.00
11	A₂	1056	1010	0.00
12	A₂	969	926	0.00
13	A₂	332	317	0.00
14	B₁	3126	2989	48.35
15	B₁	1120	1071	6.21
16	B₁	891	852	17.23
17	B₁	671	641	46.52
18	B₂	3206	3065	14.52
19	B₂	3070	2935	44.66
20	B₂	1482	1417	0.99
21	B₂	1348	1289	13.73
22	B₂	1263	1207	3.42
23	B₂	918	877	15.25
24	B₂	869	831	0.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.810
C2	0.000	-0.665	0.810
C3	0.000	0.780	-0.697
C4	0.000	-0.780	-0.697
H5	0.000	1.409	1.594
H6	0.000	-1.409	1.594
H7	0.887	1.237	-1.138
H8	-0.887	-1.237	-1.138
H9	-0.887	1.237	-1.138
H10	0.887	-1.237	-1.138

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3306	1.5110	2.0879	1.0810	2.2177	2.2154	2.8634	2.2154	2.8634
C2	1.3306		2.0879	1.5110	2.2177	1.0810	2.8634	2.2154	2.8634	2.2154
C3	1.5110	2.0879		1.5603	2.3758	3.1689	1.0907	2.2471	1.0907	2.2471
C4	2.0879	1.5110	1.5603		3.1689	2.3758	2.2471	1.0907	2.2471	1.0907
H5	1.0810	2.2177	2.3758	3.1689		2.8182	2.8779	3.9056	2.8779	3.9056
H6	2.2177	1.0810	3.1689	2.3758	2.8182		3.9056	2.8779	3.9056	2.8779
H7	2.2154	2.8634	1.0907	2.2471	2.8779	3.9056		3.0437	1.7734	2.4737
H8	2.8634	2.2154	2.2471	1.0907	3.9056	2.8779	3.0437		2.4737	1.7734
H9	2.2154	2.8634	1.0907	2.2471	2.8779	3.9056	1.7734	2.4737		3.0437
H10	2.8634	2.2154	2.2471	1.0907	3.9056	2.8779	2.4737	1.7734	3.0437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.359	C1	C2	H6	133.481
C1	C3	C4	85.641	C1	C3	H7	115.808
C1	C3	H9	115.808	C2	C1	C3	94.359
C2	C1	H5	133.481	C2	C4	C3	85.641
C2	C4	H8	115.808	C2	C4	H10	115.808
C3	C1	H5	132.160	C3	C4	H8	114.754
C3	C4	H10	114.754	C4	C2	H6	132.160
C4	C3	H7	114.754	C4	C3	H9	114.754
H7	C3	H9	108.770	H8	C4	H10	108.770

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: wB97X-D/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	-0.160
2	C	-0.160
3	C	-0.113
4	C	-0.113
5	H	0.109
6	H	0.109
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082

<r²>	65.346
(<r²>)^1/2	8.084

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)