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	hartrees
Energy at 0K	-156.027723
Energy at 298.15K	-156.033968
HF Energy	-156.027723
Nuclear repulsion energy	113.239258

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3093	21.18
2	A₁	3041	2936	48.45
3	A₁	1635	1579	1.57
4	A₁	1492	1441	0.34
5	A₁	1217	1175	2.38
6	A₁	1131	1092	0.10
7	A₁	998	964	0.02
8	A₁	882	852	1.47
9	A₂	3072	2966	0.00
10	A₂	1170	1130	0.00
11	A₂	1044	1008	0.00
12	A₂	942	909	0.00
13	A₂	324	313	0.00
14	B₁	3086	2980	52.46
15	B₁	1102	1063	7.00
16	B₁	869	839	17.80
17	B₁	653	630	54.07
18	B₂	3174	3064	14.68
19	B₂	3037	2931	46.84
20	B₂	1472	1421	0.67
21	B₂	1321	1275	14.06
22	B₂	1243	1200	5.33
23	B₂	895	864	15.28
24	B₂	867	837	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.813
C2	0.000	-0.668	0.813
C3	0.000	0.786	-0.699
C4	0.000	-0.786	-0.699
H5	0.000	1.413	1.599
H6	0.000	-1.413	1.599
H7	0.888	1.244	-1.142
H8	-0.888	-1.244	-1.142
H9	-0.888	1.244	-1.142
H10	0.888	-1.244	-1.142

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3357	1.5171	2.0979	1.0831	2.2243	2.2232	2.8751	2.2232	2.8751
C2	1.3357		2.0979	1.5171	2.2243	1.0831	2.8751	2.2232	2.8751	2.2232
C3	1.5171	2.0979		1.5719	2.3825	3.1809	1.0928	2.2596	1.0928	2.2596
C4	2.0979	1.5171	1.5719		3.1809	2.3825	2.2596	1.0928	2.2596	1.0928
H5	1.0831	2.2243	2.3825	3.1809		2.8259	2.8862	3.9195	2.8862	3.9195
H6	2.2243	1.0831	3.1809	2.3825	2.8259		3.9195	2.8862	3.9195	2.8862
H7	2.2232	2.8751	1.0928	2.2596	2.8862	3.9195		3.0570	1.7757	2.4885
H8	2.8751	2.2232	2.2596	1.0928	3.9195	2.8862	3.0570		2.4885	1.7757
H9	2.2232	2.8751	1.0928	2.2596	2.8862	3.9195	1.7757	2.4885		3.0570
H10	2.8751	2.2232	2.2596	1.0928	3.9195	2.8862	2.4885	1.7757	3.0570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.464	C1	C2	H6	133.468
C1	C3	C4	85.536	C1	C3	H7	115.874
C1	C3	H9	115.874	C2	C1	C3	94.464
C2	C1	H5	133.468	C2	C4	C3	85.536
C2	C4	H8	115.874	C2	C4	H10	115.874
C3	C1	H5	132.067	C3	C4	H8	114.797
C3	C4	H10	114.797	C4	C2	H6	132.067
C4	C3	H7	114.797	C4	C3	H9	114.797
H7	C3	H9	108.675	H8	C4	H10	108.675

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYP/TZVP

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	-0.120
2	C	-0.120
3	C	-0.246
4	C	-0.246
5	H	0.121
6	H	0.121
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122

<r²>	65.999
(<r²>)^1/2	8.124

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)