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	hartrees
Energy at 0K	-152.580664
Energy at 298.15K	-152.581753
HF Energy	-152.580664
Nuclear repulsion energy	58.450387

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	3214	3214	31.18	114.56	0.09	0.16
2	A₁	2245	2245	674.55	16.31	0.41	0.58
3	A₁	1401	1401	15.49	4.67	0.11	0.20
4	A₁	1176	1176	7.07	39.91	0.16	0.27
5	B₁	609	609	94.73	2.23	0.75	0.86
6	B₁	553	553	24.85	2.88	0.75	0.86
7	B₂	3325	3325	9.19	49.60	0.75	0.86
8	B₂	978	978	3.83	0.06	0.75	0.86
9	B₂	439	439	2.13	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.104
O3	0.000	1.267
H4	0.945	-1.743
H5	-0.945	-1.743

	C1	C2	O3	H4	H5
C1		1.3151	2.4784	1.0844	1.0844
C2	1.3151		1.1633	2.0745	2.0745
O3	2.4784	1.1633		3.1549	3.1549
H4	1.0844	2.0745	3.1549		1.8902
H5	1.0844	2.0745	3.1549	1.8902

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.357
C2	C1	H5	119.357		H4	C1	H5	121.286

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/daug-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	0.183
2	C	1.304
3	O	-0.405
4	H	-0.541
5	H	-0.541

	x	y	z	Total
	0.000	0.000	-1.518	1.518
CHELPG
AIM
ESP

<r²>	40.486
(<r²>)^1/2	6.363

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)