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	hartrees
Energy at 0K	-116.534765
Energy at 298.15K	-116.537408
HF Energy	-116.534765
Nuclear repulsion energy	59.041659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3057	3032	0.00	372.16	0.08	0.15
2	A₁	1426	1415	0.00	18.37	0.75	0.86
3	A₁	1085	1076	0.00	63.45	0.18	0.30
4	B₁	859	852	0.00	0.44	0.75	0.86
5	B₂	3053	3028	1.51	35.98	0.75	0.86
6	B₂	1998	1982	86.45	5.38	0.75	0.86
7	B₂	1370	1358	6.32	0.18	0.75	0.86
8	E	3127	3101	0.46	109.27	0.75	0.86
8	E	3127	3101	0.46	109.27	0.75	0.86
9	E	975	967	0.98	0.05	0.75	0.86
9	E	975	967	0.98	0.05	0.75	0.86
10	E	822	815	56.54	2.29	0.75	0.86
10	E	822	815	56.54	2.29	0.75	0.86
11	E	359	356	7.50	0.49	0.75	0.86
11	E	359	356	7.50	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.308
C3	0.000	0.000	-1.308
H4	0.000	0.932	1.876
H5	0.000	-0.932	1.876
H6	0.932	0.000	-1.876
H7	-0.932	0.000	-1.876

	C1	C2	C3	H4	H5	H6	H7
C1		1.3077	1.3077	2.0950	2.0950	2.0950	2.0950
C2	1.3077		2.6154	1.0919	1.0919	3.3175	3.3175
C3	1.3077	2.6154		3.3175	3.3175	1.0919	1.0919
H4	2.0950	1.0919	3.3175		1.8646	3.9771	3.9771
H5	2.0950	1.0919	3.3175	1.8646		3.9771	3.9771
H6	2.0950	3.3175	1.0919	3.9771	3.9771		1.8646
H7	2.0950	3.3175	1.0919	3.9771	3.9771	1.8646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.369	C1	C2	H5	121.369
C1	C3	H6	121.369	C1	C3	H7	121.369
C2	C1	C3	180.000	H4	C2	H5	117.262
H6	C3	H7	117.262

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

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	0.447
2	C	-0.521
3	C	-0.521
4	H	0.148
5	H	0.148
6	H	0.148
7	H	0.148

<r²>	49.525
(<r²>)^1/2	7.037

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: PBEPBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)