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	hartrees
Energy at 0K	-152.506096
Energy at 298.15K	-152.507068
HF Energy	-152.506096
Nuclear repulsion energy	57.943657

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	3156	3094	19.93	101.91	0.12	0.21
2	A₁	2189	2146	453.95	2.47	0.46	0.63
3	A₁	1397	1369	16.66	3.85	0.63	0.77
4	A₁	1151	1128	6.88	28.63	0.30	0.47
5	B₁	559	548	27.92	1.09	0.75	0.86
6	B₁	488	478	117.08	2.53	0.75	0.86
7	B₂	3243	3179	4.14	62.55	0.75	0.86
8	B₂	976	957	7.91	0.03	0.75	0.86
9	B₂	425	417	1.85	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.220
C2	0.000	0.101
O3	0.000	1.280
H4	0.943	-1.761
H5	-0.943	-1.761

	C1	C2	O3	H4	H5
C1		1.3208	2.5003	1.0869	1.0869
C2	1.3208		1.1795	2.0868	2.0868
O3	2.5003	1.1795		3.1840	3.1840
H4	1.0869	2.0868	3.1840		1.8853
H5	1.0869	2.0868	3.1840	1.8853

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.853
C2	C1	H5	119.853		H4	C1	H5	120.294

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B97D3/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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	-0.508
2	C	0.462
3	O	-0.361
4	H	0.203
5	H	0.203

	x	y	z	Total
	0.000	0.000	-1.470	1.470
CHELPG
AIM
ESP

<r²>	40.617
(<r²>)^1/2	6.373

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)