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	hartrees
Energy at 0K	-152.579899
Energy at 298.15K	-152.580974
HF Energy	-152.579899
Nuclear repulsion energy	58.436311

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	3216	3081	31.58	114.50	0.09	0.17
2	A₁	2244	2151	678.81	14.50	0.45	0.62
3	A₁	1401	1342	15.47	4.48	0.11	0.20
4	A₁	1177	1128	7.27	38.91	0.18	0.30
5	B₁	598	573	81.09	1.59	0.75	0.86
6	B₁	545	522	40.04	3.64	0.75	0.86
7	B₂	3325	3186	9.27	49.49	0.75	0.86
8	B₂	976	935	3.90	0.07	0.75	0.86
9	B₂	439	421	2.27	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.103
O3	0.000	1.267
H4	0.946	-1.744
H5	-0.946	-1.744

	C1	C2	O3	H4	H5
C1		1.3152	2.4788	1.0849	1.0849
C2	1.3152		1.1636	2.0751	2.0751
O3	2.4788	1.1636		3.1558	3.1558
H4	1.0849	2.0751	3.1558		1.8912
H5	1.0849	2.0751	3.1558	1.8912

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.360
C2	C1	H5	119.360		H4	C1	H5	121.281

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.530
2	C	0.281
3	O	-0.333
4	H	-0.239
5	H	-0.239

	x	y	z	Total
	0.000	0.000	-1.534	1.534
CHELPG
AIM
ESP

<r²>	40.504
(<r²>)^1/2	6.364

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)