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	hartrees
Energy at 0K	-116.617142
Energy at 298.15K
HF Energy	-116.617142
Nuclear repulsion energy	58.960891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	3031	0.00
2	A₁	1458	1407	0.00
3	A₁	1115	1076	0.00
4	B₁	874	843	0.00
5	B₂	3138	3028	0.80
6	B₂	2079	2006	71.74
7	B₂	1393	1344	4.72
8	E	3230	3117	0.59
8	E	3230	3117	0.59
9	E	998	963	0.05
9	E	998	963	0.05
10	E	849	819	55.65
10	E	849	819	55.65
11	E	373	360	4.35
11	E	373	360	4.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.309
C3	0.000	0.000	-1.309
H4	0.000	0.936	1.876
H5	0.000	-0.936	1.876
H6	0.936	0.000	-1.876
H7	-0.936	0.000	-1.876

	C1	C2	C3	H4	H5	H6	H7
C1		1.3094	1.3094	2.0963	2.0963	2.0963	2.0963
C2	1.3094		2.6188	1.0942	1.0942	3.3197	3.3197
C3	1.3094	2.6188		3.3197	3.3197	1.0942	1.0942
H4	2.0963	1.0942	3.3197		1.8727	3.9780	3.9780
H5	2.0963	1.0942	3.3197	1.8727		3.9780	3.9780
H6	2.0963	3.3197	1.0942	3.9780	3.9780		1.8727
H7	2.0963	3.3197	1.0942	3.9780	3.9780	1.8727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.161	C1	C2	H5	121.161
C1	C3	H6	121.161	C1	C3	H7	121.161
C2	C1	C3	180.000	H4	C2	H5	117.678
H6	C3	H7	117.678

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: B3PW91/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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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Number	Element	Mulliken
1	C	-0.069
2	C	-0.117
3	C	-0.117
4	H	0.076
5	H	0.076
6	H	0.076
7	H	0.076

<r²>	49.283
(<r²>)^1/2	7.020

All results from a given calculation for CH2CCH2 (allene)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)