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	hartrees
Energy at 0K	-152.618897
Energy at 298.15K	-152.619975
HF Energy	-152.618897
Nuclear repulsion energy	58.824836

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	3205	3205	32.18	112.56	0.09	0.16
2	A₁	2248	2248	686.64	15.61	0.45	0.62
3	A₁	1412	1412	17.63	4.41	0.14	0.24
4	A₁	1181	1181	5.42	39.69	0.16	0.27
5	B₁	595	595	49.79	0.57	0.75	0.86
6	B₁	557	557	70.79	4.60	0.75	0.86
7	B₂	3303	3303	10.74	48.27	0.75	0.86
8	B₂	986	986	4.31	0.05	0.75	0.86
9	B₂	444	444	2.20	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		1.3060	2.4623	1.0777	1.0777
C2	1.3060		1.1563	2.0614	2.0614
O3	2.4623	1.1563		3.1354	3.1354
H4	1.0777	2.0614	3.1354		1.8777
H5	1.0777	2.0614	3.1354	1.8777

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.409
C2	C1	H5	119.409		H4	C1	H5	121.181

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/daug-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	-0.838
2	C	0.651
3	O	-0.829
4	H	0.508
5	H	0.508

	x	y	z	Total
	0.000	0.000	-1.490	1.490
CHELPG
AIM
ESP

<r²>	40.065
(<r²>)^1/2	6.330

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)