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	hartrees
Energy at 0K	-155.953928
Energy at 298.15K	-155.960158
Nuclear repulsion energy	113.200290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3232	3097	20.90
2	A₁	3070	2942	50.12
3	A₁	1653	1584	1.62
4	A₁	1474	1413	0.77
5	A₁	1215	1165	2.31
6	A₁	1148	1100	0.16
7	A₁	1010	967	0.00
8	A₁	917	879	1.21
9	A₂	3112	2982	0.00
10	A₂	1166	1117	0.00
11	A₂	1026	983	0.00
12	A₂	915	876	0.00
13	A₂	312	299	0.00
14	B₁	3126	2995	46.11
15	B₁	1092	1046	7.06
16	B₁	863	827	19.00
17	B₁	639	613	49.72
18	B₂	3199	3065	15.54
19	B₂	3064	2936	45.25
20	B₂	1451	1390	1.23
21	B₂	1327	1271	12.70
22	B₂	1220	1169	2.99
23	B₂	914	876	16.97
24	B₂	860	824	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.671	0.812
C2	0.000	-0.671	0.812
C3	0.000	0.782	-0.698
C4	0.000	-0.782	-0.698
H5	0.000	1.421	1.602
H6	0.000	-1.421	1.602
H7	0.892	1.242	-1.143
H8	-0.892	-1.242	-1.143
H9	-0.892	1.242	-1.143
H10	0.892	-1.242	-1.143

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3424	1.5133	2.0949	1.0901	2.2371	2.2230	2.8770	2.2230	2.8770
C2	1.3424		2.0949	1.5133	2.2371	1.0901	2.8770	2.2230	2.8770	2.2230
C3	1.5133	2.0949		1.5634	2.3873	3.1850	1.0984	2.2562	1.0984	2.2562
C4	2.0949	1.5133	1.5634		3.1850	2.3873	2.2562	1.0984	2.2562	1.0984
H5	1.0901	2.2371	2.3873	3.1850		2.8429	2.8921	3.9278	2.8921	3.9278
H6	2.2371	1.0901	3.1850	2.3873	2.8429		3.9278	2.8921	3.9278	2.8921
H7	2.2230	2.8770	1.0984	2.2562	2.8921	3.9278		3.0590	1.7846	2.4845
H8	2.8770	2.2230	2.2562	1.0984	3.9278	2.8921	3.0590		2.4845	1.7846
H9	2.2230	2.8770	1.0984	2.2562	2.8921	3.9278	1.7846	2.4845		3.0590
H10	2.8770	2.2230	2.2562	1.0984	3.9278	2.8921	2.4845	1.7846	3.0590

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.187	C1	C2	H6	133.492
C1	C3	C4	85.813	C1	C3	H7	115.772
C1	C3	H9	115.772	C2	C1	C3	94.187
C2	C1	H5	133.492	C2	C4	C3	85.813
C2	C4	H8	115.772	C2	C4	H10	115.772
C3	C1	H5	132.321	C3	C4	H8	114.790
C3	C4	H10	114.790	C4	C2	H6	132.321
C4	C3	H7	114.790	C4	C3	H9	114.790
H7	C3	H9	108.658	H8	C4	H10	108.658

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: mPW1PW91/aug-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	0.238
2	C	0.238
3	C	0.621
4	C	0.621
5	H	-0.290
6	H	-0.290
7	H	-0.285
8	H	-0.285
9	H	-0.285
10	H	-0.285

<r²>	65.864
(<r²>)^1/2	8.116

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)