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	hartrees
Energy at 0K	-152.560197
Energy at 298.15K	-152.561162
HF Energy	-152.560197
Nuclear repulsion energy	57.739370

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	3127	3101	19.86	101.32	0.12	0.21
2	A₁	2161	2143	430.02	2.53	0.45	0.62
3	A₁	1390	1378	16.81	4.48	0.68	0.81
4	A₁	1140	1130	6.39	28.33	0.31	0.47
5	B₁	555	550	33.14	1.02	0.75	0.86
6	B₁	487	483	100.77	2.48	0.75	0.86
7	B₂	3210	3184	4.17	63.02	0.75	0.86
8	B₂	972	964	6.54	0.05	0.75	0.86
9	B₂	424	421	1.83	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.224
C2	0.000	0.100
O3	0.000	1.285
H4	0.944	-1.768
H5	-0.944	-1.768

	C1	C2	O3	H4	H5
C1		1.3241	2.5089	1.0900	1.0900
C2	1.3241		1.1848	2.0934	2.0934
O3	2.5089	1.1848		3.1959	3.1959
H4	1.0900	2.0934	3.1959		1.8887
H5	1.0900	2.0934	3.1959	1.8887

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.957
C2	C1	H5	119.957		H4	C1	H5	120.086

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: BLYP/6-31G*

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	-0.451
2	C	0.446
3	O	-0.355
4	H	0.180
5	H	0.180

	x	y	z	Total
	0.000	0.000	-1.436	1.436
CHELPG
AIM
ESP

<r²>	40.887
(<r²>)^1/2	6.394

All results from a given calculation for CH2CO (Ketene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)