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	hartrees
Energy at 0K	-116.345167
Energy at 298.15K
HF Energy	-115.874487
Nuclear repulsion energy	58.261178

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	1069	1069
2	B₁	852	852
3	B₂	1989	1989
4	E	3229	3229
5	E	3229	3229
6	E	3136	3136
7	E	3135	3135
8	E	1466	1466
8	E	1417	1417
9	E	992	992
9	E	991	991
10	E	856	856
10	E	856	856
11	E	317	317
11	E	315	315

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.331
C3	0.000	0.000	-1.331
H4	0.000	0.939	1.894
H5	0.000	-0.939	1.894
H6	0.939	0.000	-1.894
H7	-0.939	0.000	-1.894

	C1	C2	C3	H4	H5	H6	H7
C1		1.3309	1.3309	2.1141	2.1141	2.1141	2.1141
C2	1.3309		2.6619	1.0951	1.0951	3.3589	3.3589
C3	1.3309	2.6619		3.3589	3.3589	1.0951	1.0951
H4	2.1141	1.0951	3.3589		1.8786	4.0142	4.0142
H5	2.1141	1.0951	3.3589	1.8786		4.0142	4.0142
H6	2.1141	3.3589	1.0951	4.0142	4.0142		1.8786
H7	2.1141	3.3589	1.0951	4.0142	4.0142	1.8786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.940	C1	C2	H5	120.940
C1	C3	H6	120.940	C1	C3	H7	120.940
C2	C1	C3	180.000	H4	C2	H5	118.120
H6	C3	H7	118.120

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: QCISD(T)=FULL/daug-cc-pVDZ

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: QCISD(T)=FULL/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)