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	hartrees
Energy at 0K	-152.537253
Energy at 298.15K	-152.538312
HF Energy	-152.537253
Nuclear repulsion energy	58.325993

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3081	26.74
2	A₁	2259	2161	535.58
3	A₁	1429	1367	17.31
4	A₁	1185	1133	7.79
5	B₁	591	566	76.96
6	B₁	545	522	84.49
7	B₂	3313	3170	7.81
8	B₂	999	955	9.92
9	B₂	440	421	2.43

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.101
O3	0.000	1.271
H4	0.940	-1.750
H5	-0.940	-1.750

	C1	C2	O3	H4	H5
C1		1.3137	2.4833	1.0829	1.0829
C2	1.3137		1.1697	2.0763	2.0763
O3	2.4833	1.1697		3.1639	3.1639
H4	1.0829	2.0763	3.1639		1.8800
H5	1.0829	2.0763	3.1639	1.8800

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.769
C2	C1	H5	119.769		H4	C1	H5	120.463

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3PW91/6-31G*

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	-0.560
2	C	0.489
3	O	-0.380
4	H	0.225
5	H	0.225

	x	y	z	Total
	0.000	0.000	-1.508	1.508
CHELPG
AIM
ESP	0.000	0.000	-1.544	1.544

<r²>	40.258
(<r²>)^1/2	6.345

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)