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	hartrees
Energy at 0K	-155.811871
Energy at 298.15K	-155.818011
Nuclear repulsion energy	112.915967

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3122	3101	23.87
2	A₁	2971	2952	48.46
3	A₁	1583	1572	1.30
4	A₁	1426	1417	1.04
5	A₁	1164	1157	2.97
6	A₁	1106	1099	0.02
7	A₁	978	971	0.06
8	A₁	875	870	0.96
9	A₂	3004	2985	0.00
10	A₂	1128	1121	0.00
11	A₂	998	991	0.00
12	A₂	902	896	0.00
13	A₂	310	308	0.00
14	B₁	3018	2998	41.33
15	B₁	1059	1052	6.28
16	B₁	838	833	18.20
17	B₁	621	617	46.00
18	B₂	3090	3070	17.96
19	B₂	2967	2947	41.73
20	B₂	1407	1398	1.65
21	B₂	1276	1268	12.34
22	B₂	1189	1181	3.51
23	B₂	882	877	14.56
24	B₂	835	829	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.673	0.813
C2	0.000	-0.673	0.813
C3	0.000	0.786	-0.699
C4	0.000	-0.786	-0.699
H5	0.000	1.425	1.604
H6	0.000	-1.425	1.604
H7	0.893	1.246	-1.146
H8	-0.893	-1.246	-1.146
H9	-0.893	1.246	-1.146
H10	0.893	-1.246	-1.146

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3454	1.5164	2.1008	1.0912	2.2415	2.2289	2.8846	2.2289	2.8846
C2	1.3454		2.1008	1.5164	2.2415	1.0912	2.8846	2.2289	2.8846	2.2289
C3	1.5164	2.1008		1.5711	2.3898	3.1919	1.1003	2.2641	1.1003	2.2641
C4	2.1008	1.5164	1.5711		3.1919	2.3898	2.2641	1.1003	2.2641	1.1003
H5	1.0912	2.2415	2.3898	3.1919		2.8496	2.8974	3.9366	2.8974	3.9366
H6	2.2415	1.0912	3.1919	2.3898	2.8496		3.9366	2.8974	3.9366	2.8974
H7	2.2289	2.8846	1.1003	2.2641	2.8974	3.9366		3.0665	1.7867	2.4922
H8	2.8846	2.2289	2.2641	1.1003	3.9366	2.8974	3.0665		2.4922	1.7867
H9	2.2289	2.8846	1.1003	2.2641	2.8974	3.9366	1.7867	2.4922		3.0665
H10	2.8846	2.2289	2.2641	1.1003	3.9366	2.8974	2.4922	1.7867	3.0665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.269	C1	C2	H6	133.574
C1	C3	C4	85.731	C1	C3	H7	115.910
C1	C3	H9	115.910	C2	C1	C3	94.269
C2	C1	H5	133.574	C2	C4	C3	85.731
C2	C4	H8	115.910	C2	C4	H10	115.910
C3	C1	H5	132.158	C3	C4	H8	114.743
C3	C4	H10	114.743	C4	C2	H6	132.158
C4	C3	H7	114.743	C4	C3	H9	114.743
H7	C3	H9	108.569	H8	C4	H10	108.569

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: PBEPBE/aug-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	-0.502
2	C	-0.502
3	C	-0.356
4	C	-0.356
5	H	0.426
6	H	0.426
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216

<r²>	66.293
(<r²>)^1/2	8.142

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)