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	hartrees
Energy at 0K	-155.945802
Energy at 298.15K	-155.952038
Nuclear repulsion energy	111.964805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3127	26.34
2	A₁	3069	2950	53.41
3	A₁	1616	1553	1.60
4	A₁	1504	1446	2.96
5	A₁	1223	1176	5.57
6	A₁	1132	1088	0.18
7	A₁	1009	970	0.69
8	A₁	893	858	4.04
9	A₂	3116	2995	0.00
10	A₂	1167	1121	0.00
11	A₂	1048	1008	0.00
12	A₂	944	908	0.00
13	A₂	323	311	0.00
14	B₁	3135	3013	85.44
15	B₁	1097	1055	6.69
16	B₁	869	836	15.63
17	B₁	675	649	91.15
18	B₂	3211	3087	13.06
19	B₂	3060	2941	51.62
20	B₂	1490	1432	3.37
21	B₂	1313	1262	16.14
22	B₂	1256	1207	7.53
23	B₂	901	866	21.60
24	B₂	875	841	0.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.680	0.825
C2	0.000	-0.680	0.825
C3	0.000	0.795	-0.709
C4	0.000	-0.795	-0.709
H5	0.000	1.428	1.610
H6	0.000	-1.428	1.610
H7	0.893	1.253	-1.152
H8	-0.893	-1.253	-1.152
H9	-0.893	1.253	-1.152
H10	0.893	-1.253	-1.152

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.3595	1.5378	2.1275	1.0853	2.2498	2.2436	2.9054	2.2436	2.9054
C2	1.3595		2.1275	1.5378	2.2498	1.0853	2.9054	2.2436	2.9054	2.2436
C3	1.5378	2.1275		1.5897	2.4043	3.2128	1.0970	2.2777	1.0970	2.2777
C4	2.1275	1.5378	1.5897		3.2128	2.4043	2.2777	1.0970	2.2777	1.0970
H5	1.0853	2.2498	2.4043	3.2128		2.8568	2.9086	3.9522	2.9086	3.9522
H6	2.2498	1.0853	3.2128	2.4043	2.8568		3.9522	2.9086	3.9522	2.9086
H7	2.2436	2.9054	1.0970	2.2777	2.9086	3.9522		3.0772	1.7853	2.5063
H8	2.9054	2.2436	2.2777	1.0970	3.9522	2.9086	3.0772		2.5063	1.7853
H9	2.2436	2.9054	1.0970	2.2777	2.9086	3.9522	1.7853	2.5063		3.0772
H10	2.9054	2.2436	2.2777	1.0970	3.9522	2.9086	2.5063	1.7853	3.0772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	94.293	C1	C2	H6	133.613
C1	C3	C4	85.707	C1	C3	H7	115.741
C1	C3	H9	115.741	C2	C1	C3	94.293
C2	C1	H5	133.613	C2	C4	C3	85.707
C2	C4	H8	115.741	C2	C4	H10	115.741
C3	C1	H5	132.093	C3	C4	H8	114.695
C3	C4	H10	114.695	C4	C2	H6	132.093
C4	C3	H7	114.695	C4	C3	H9	114.695
H7	C3	H9	108.918	H8	C4	H10	108.918

All results from a given calculation for C₄H₆ (Cyclobutene)

using model chemistry: B3LYP/LANL2DZ

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	-0.227
2	C	-0.227
3	C	-0.416
4	C	-0.416
5	H	0.234
6	H	0.234
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205

<r²>	66.725
(<r²>)^1/2	8.169

All results from a given calculation for C4H6 (Cyclobutene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₄H₆ (Cyclobutene)