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	hartrees
Energy at 0K	-156.031637
Energy at 298.15K	-156.037890
Nuclear repulsion energy	113.368178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	3090	23.23
2	A₁	3038	2936	50.17
3	A₁	1636	1581	1.17
4	A₁	1488	1438	0.30
5	A₁	1216	1175	2.10
6	A₁	1133	1095	0.05
7	A₁	998	965	0.00
8	A₁	884	855	0.97
9	A₂	3066	2964	0.00
10	A₂	1172	1133	0.00
11	A₂	1044	1009	0.00
12	A₂	944	913	0.00
13	A₂	326	315	0.00
14	B₁	3080	2977	52.77
15	B₁	1100	1064	6.03
16	B₁	870	841	16.31
17	B₁	652	630	44.29
18	B₂	3166	3060	17.03
19	B₂	3033	2931	47.09
20	B₂	1469	1420	0.63
21	B₂	1323	1279	12.70
22	B₂	1243	1202	3.34
23	B₂	896	866	13.95
24	B₂	867	838	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.667	0.812
C2	0.000	-0.667	0.812
C3	0.000	0.785	-0.698
C4	0.000	-0.785	-0.698
H5	0.000	1.411	1.598
H6	0.000	-1.411	1.598
H7	0.886	1.243	-1.141
H8	-0.886	-1.243	-1.141
H9	-0.886	1.243	-1.141
H10	0.886	-1.243	-1.141

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3344	1.5154	2.0954	1.0819	2.2217	2.2211	2.8723	2.2211	2.8723
C2	1.3344		2.0954	1.5154	2.2217	1.0819	2.8723	2.2211	2.8723	2.2211
C3	1.5154	2.0954		1.5695	2.3804	3.1773	1.0915	2.2566	1.0915	2.2566
C4	2.0954	1.5154	1.5695		3.1773	2.3804	2.2566	1.0915	2.2566	1.0915
H5	1.0819	2.2217	2.3804	3.1773		2.8219	2.8840	3.9156	2.8840	3.9156
H6	2.2217	1.0819	3.1773	2.3804	2.8219		3.9156	2.8840	3.9156	2.8840
H7	2.2211	2.8723	1.0915	2.2566	2.8840	3.9156		3.0529	1.7726	2.4856
H8	2.8723	2.2211	2.2566	1.0915	3.9156	2.8840	3.0529		2.4856	1.7726
H9	2.2211	2.8723	1.0915	2.2566	2.8840	3.9156	1.7726	2.4856		3.0529
H10	2.8723	2.2211	2.2566	1.0915	3.9156	2.8840	2.4856	1.7726	3.0529

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.449	C1	C2	H6	133.430
C1	C3	C4	85.551	C1	C3	H7	115.910
C1	C3	H9	115.910	C2	C1	C3	94.449
C2	C1	H5	133.430	C2	C4	C3	85.551
C2	C4	H8	115.910	C2	C4	H10	115.910
C3	C1	H5	132.121	C3	C4	H8	114.813
C3	C4	H10	114.813	C4	C2	H6	132.121
C4	C3	H7	114.813	C4	C3	H9	114.813
H7	C3	H9	108.584	H8	C4	H10	108.584

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYP/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	ESP
1	C	-0.143	-0.157
2	C	-0.143	-0.157
3	C	-0.140	-0.042
4	C	-0.140	-0.042
5	H	0.107	0.112
6	H	0.107	0.112
7	H	0.088	0.044
8	H	0.088	0.043
9	H	0.088	0.043
10	H	0.088	0.044

	x	y	z	Total
	0.000	0.000	-0.134	0.134
CHELPG
AIM
ESP	0.008	0.000	-0.178	0.179

<r²>	65.829
(<r²>)^1/2	8.114

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)