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	hartrees
Energy at 0K	-152.571239
Energy at 298.15K	-152.572331
HF Energy	-152.571239
Nuclear repulsion energy	58.720326

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	3224	3078	30.20	92.82	0.11	0.20
2	A₁	2278	2175	556.93	2.12	0.46	0.63
3	A₁	1417	1353	16.24	2.79	0.38	0.56
4	A₁	1187	1133	7.09	29.09	0.28	0.44
5	B₁	601	573	10.94	1.24	0.75	0.86
6	B₁	560	534	115.98	2.33	0.75	0.86
7	B₂	3325	3174	10.60	51.83	0.75	0.86
8	B₂	991	946	6.71	0.06	0.75	0.86
9	B₂	450	429	2.53	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.102
O3	0.000	1.261
H4	0.939	-1.737
H5	-0.939	-1.737

	C1	C2	O3	H4	H5
C1		1.3068	2.4662	1.0793	1.0793
C2	1.3068		1.1595	2.0646	2.0646
O3	2.4662	1.1595		3.1418	3.1418
H4	1.0793	2.0646	3.1418		1.8781
H5	1.0793	2.0646	3.1418	1.8781

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.532
C2	C1	H5	119.532		H4	C1	H5	120.936

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.650
2	C	0.501
3	O	-0.235
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.000	0.000	-1.414	1.414
CHELPG
AIM
ESP

<r²>	39.819
(<r²>)^1/2	6.310

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)