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	hartrees
Energy at 0K	-152.600520
Energy at 298.15K	-152.601595
HF Energy	-152.600520
Nuclear repulsion energy	58.729859

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	3188	3077	31.39	114.05	0.09	0.16
2	A₁	2233	2155	666.39	14.50	0.49	0.65
3	A₁	1403	1354	17.61	4.16	0.15	0.27
4	A₁	1174	1133	5.62	39.44	0.16	0.28
5	B₁	589	568	46.39	0.48	0.75	0.86
6	B₁	548	529	72.62	4.41	0.75	0.86
7	B₂	3284	3170	10.24	49.70	0.75	0.86
8	B₂	980	946	4.27	0.05	0.75	0.86
9	B₂	442	427	2.02	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	-1.736
H5	-0.939	-1.736

	C1	C2	O3	H4	H5
C1		1.3073	2.4661	1.0791	1.0791
C2	1.3073		1.1588	2.0645	2.0645
O3	2.4661	1.1588		3.1410	3.1410
H4	1.0791	2.0645	3.1410		1.8787
H5	1.0791	2.0645	3.1410	1.8787

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.487
C2	C1	H5	119.487		H4	C1	H5	121.027

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3PW91/aug-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	-0.606
2	C	0.363
3	O	-0.341
4	H	0.292
5	H	0.292

	x	y	z	Total
	0.000	0.000	-1.495	1.495
CHELPG
AIM
ESP

<r²>	40.152
(<r²>)^1/2	6.337

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)