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	hartrees
Energy at 0K	-152.623094
Energy at 298.15K	-152.624180
HF Energy	-152.623094
Nuclear repulsion energy	58.835288

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	3209	3209	31.60	107.43	0.12	0.22
2	A₁	2255	2255	664.40	5.83	0.68	0.81
3	A₁	1413	1413	18.02	3.22	0.15	0.26
4	A₁	1182	1182	5.82	33.19	0.23	0.38
5	B₁	595	595	48.79	0.06	0.75	0.86
6	B₁	561	561	80.80	4.31	0.75	0.86
7	B₂	3308	3308	11.40	48.11	0.75	0.86
8	B₂	988	988	6.15	0.10	0.75	0.86
9	B₂	445	445	2.50	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.203
C2	0.000	0.103
O3	0.000	1.259
H4	0.939	-1.733
H5	-0.939	-1.733

	C1	C2	O3	H4	H5
C1		1.3064	2.4619	1.0778	1.0778
C2	1.3064		1.1555	2.0621	2.0621
O3	2.4619	1.1555		3.1353	3.1353
H4	1.0778	2.0621	3.1353		1.8775
H5	1.0778	2.0621	3.1353	1.8775

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.431
C2	C1	H5	119.431		H4	C1	H5	121.138

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.298
2	C	0.209
3	O	-0.148
4	H	0.118
5	H	0.118

	x	y	z	Total
	0.000	0.000	-1.448	1.448
CHELPG
AIM
ESP

<r²>	40.012
(<r²>)^1/2	6.325

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CO (Ketene)