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	hartrees
Energy at 0K	-152.569763
Energy at 298.15K	-152.570763
HF Energy	-152.569763
Nuclear repulsion energy	58.364208

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	3135	3092	23.25	112.29	0.13	0.23
2	A₁	2175	2145	538.00	3.39	0.73	0.84
3	A₁	1374	1355	17.56	3.62	0.33	0.50
4	A₁	1143	1127	5.37	31.13	0.26	0.41
5	B₁	564	556	27.36	0.23	0.75	0.86
6	B₁	498	491	92.40	3.31	0.75	0.86
7	B₂	3226	3181	6.36	56.64	0.75	0.86
8	B₂	962	949	5.01	0.07	0.75	0.86
9	B₂	426	420	1.58	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.102
O3	0.000	1.270
H4	0.940	-1.748
H5	-0.940	-1.748

	C1	C2	O3	H4	H5
C1		1.3135	2.4819	1.0824	1.0824
C2	1.3135		1.1684	2.0749	2.0749
O3	2.4819	1.1684		3.1611	3.1611
H4	1.0824	2.0749	3.1611		1.8805
H5	1.0824	2.0749	3.1611	1.8805

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.693
C2	C1	H5	119.693		H4	C1	H5	120.613

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B97D3/cc-pVTZ

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	-0.428
2	C	0.281
3	O	-0.136
4	H	0.142
5	H	0.142

	x	y	z	Total
	0.000	0.000	-1.395	1.395
CHELPG
AIM
ESP

<r²>	40.427
(<r²>)^1/2	6.358

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)