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	hartrees
Energy at 0K	-116.325335
Energy at 298.15K
HF Energy	-115.881810
Nuclear repulsion energy	58.691645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	1073	1033
2	B₁	868	836
3	B₂	2007	1932
4	E	3204	3084
5	E	3204	3084
6	E	3122	3005
7	E	3120	3003
8	E	1490	1434
8	E	1442	1388
9	E	1026	988
9	E	1026	988
10	E	839	808
10	E	839	808
11	E	344	331
11	E	342	329

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.320
C3	0.000	0.000	-1.320
H4	0.000	0.932	1.884
H5	0.000	-0.932	1.884
H6	0.932	0.000	-1.884
H7	-0.932	0.000	-1.884

	C1	C2	C3	H4	H5	H6	H7
C1		1.3196	1.3196	2.1021	2.1021	2.1021	2.1021
C2	1.3196		2.6392	1.0896	1.0896	3.3366	3.3366
C3	1.3196	2.6392		3.3366	3.3366	1.0896	1.0896
H4	2.1021	1.0896	3.3366		1.8638	3.9923	3.9923
H5	2.1021	1.0896	3.3366	1.8638		3.9923	3.9923
H6	2.1021	3.3366	1.0896	3.9923	3.9923		1.8638
H7	2.1021	3.3366	1.0896	3.9923	3.9923	1.8638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.214	C1	C2	H5	121.214
C1	C3	H6	121.214	C1	C3	H7	121.214
C2	C1	C3	180.000	H4	C2	H5	117.572
H6	C3	H7	117.572

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: CCSD(T)/6-311G*

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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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: CCSD(T)/6-311G*

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)