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	hartrees
Energy at 0K	-155.881078
Energy at 298.15K	-155.887222
HF Energy	-155.881078
Nuclear repulsion energy	112.568186

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3153	3099	34.87
2	A₁	2991	2939	62.97
3	A₁	1595	1568	2.61
4	A₁	1461	1436	0.05
5	A₁	1188	1167	2.17
6	A₁	1114	1095	0.04
7	A₁	984	967	0.11
8	A₁	870	855	1.43
9	A₂	3028	2976	0.00
10	A₂	1142	1122	0.00
11	A₂	1014	996	0.00
12	A₂	895	880	0.00
13	A₂	309	304	0.00
14	B₁	3042	2990	62.48
15	B₁	1075	1056	6.58
16	B₁	853	838	16.80
17	B₁	626	615	58.34
18	B₂	3121	3067	26.46
19	B₂	2986	2934	59.83
20	B₂	1441	1416	0.27
21	B₂	1291	1269	13.02
22	B₂	1206	1185	4.43
23	B₂	882	867	14.01
24	B₂	853	838	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.676	0.817
C2	0.000	-0.676	0.817
C3	0.000	0.789	-0.702
C4	0.000	-0.789	-0.702
H5	0.000	1.428	1.606
H6	0.000	-1.428	1.606
H7	0.894	1.249	-1.149
H8	-0.894	-1.249	-1.149
H9	-0.894	1.249	-1.149
H10	0.894	-1.249	-1.149

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3512	1.5226	2.1094	1.0907	2.2470	2.2345	2.8930	2.2345	2.8930
C2	1.3512		2.1094	1.5226	2.2470	1.0907	2.8930	2.2345	2.8930	2.2345
C3	1.5226	2.1094		1.5773	2.3949	3.2001	1.1005	2.2700	1.1005	2.2700
C4	2.1094	1.5226	1.5773		3.2001	2.3949	2.2700	1.1005	2.2700	1.1005
H5	1.0907	2.2470	2.3949	3.2001		2.8562	2.9023	3.9447	2.9023	3.9447
H6	2.2470	1.0907	3.2001	2.3949	2.8562		3.9447	2.9023	3.9447	2.9023
H7	2.2345	2.8930	1.1005	2.2700	2.9023	3.9447		3.0722	1.7871	2.4989
H8	2.8930	2.2345	2.2700	1.1005	3.9447	2.9023	3.0722		2.4989	1.7871
H9	2.2345	2.8930	1.1005	2.2700	2.9023	3.9447	1.7871	2.4989		3.0722
H10	2.8930	2.2345	2.2700	1.1005	3.9447	2.9023	2.4989	1.7871	3.0722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.229	C1	C2	H6	133.622
C1	C3	C4	85.771	C1	C3	H7	115.900
C1	C3	H9	115.900	C2	C1	C3	94.229
C2	C1	H5	133.622	C2	C4	C3	85.771
C2	C4	H8	115.900	C2	C4	H10	115.900
C3	C1	H5	132.149	C3	C4	H8	114.780
C3	C4	H10	114.780	C4	C2	H6	132.149
C4	C3	H7	114.780	C4	C3	H9	114.780
H7	C3	H9	108.503	H8	C4	H10	108.503

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B97D3/6-31+G**

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	-0.085
2	C	-0.085
3	C	-0.345
4	C	-0.345
5	H	0.126
6	H	0.126
7	H	0.152
8	H	0.152
9	H	0.152
10	H	0.152

<r²>	66.587
(<r²>)^1/2	8.160

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)