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	hartrees
Energy at 0K	-116.423071
Energy at 298.15K	-116.418355
HF Energy	-115.858924
Nuclear repulsion energy	59.559646

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3312	0.00
2	A₁	1619	1619	0.00
3	A₁	1190	1190	0.00
4	B₁	948	948	0.00
5	B₂	3310	3310	5.32
6	B₂	2214	2214	79.61
7	B₂	1555	1555	0.22
8	E	3392	3392	5.03
8	E	3392	3392	5.03
9	E	1114	1114	0.49
9	E	1114	1114	0.49
10	E	983	983	59.27
10	E	983	983	59.27
11	E	410	410	3.74
11	E	410	410	3.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.298
C3	0.000	0.000	-1.298
H4	0.000	0.923	1.857
H5	0.000	-0.923	1.857
H6	0.923	0.000	-1.857
H7	-0.923	0.000	-1.857

	C1	C2	C3	H4	H5	H6	H7
C1		1.2983	1.2983	2.0733	2.0733	2.0733	2.0733
C2	1.2983		2.5966	1.0786	1.0786	3.2870	3.2870
C3	1.2983	2.5966		3.2870	3.2870	1.0786	1.0786
H4	2.0733	1.0786	3.2870		1.8457	3.9358	3.9358
H5	2.0733	1.0786	3.2870	1.8457		3.9358	3.9358
H6	2.0733	3.2870	1.0786	3.9358	3.9358		1.8457
H7	2.0733	3.2870	1.0786	3.9358	3.9358	1.8457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.172	C1	C2	H5	121.172
C1	C3	H6	121.172	C1	C3	H7	121.172
C2	C1	C3	180.000	H4	C2	H5	117.656
H6	C3	H7	117.656

All results from a given calculation for CH₂CCH₂ (allene)

using model chemistry: CBS-Q

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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All results from a given calculation for CH2CCH2 (allene)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for CH₂CCH₂ (allene)