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	hartrees
Energy at 0K	-152.627557
Energy at 298.15K	-152.628560
HF Energy	-152.627557
Nuclear repulsion energy	58.209460

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	3100	3083	26.15	113.26	0.10	0.18
2	A₁	2141	2129	581.35	15.61	0.56	0.72
3	A₁	1369	1361	18.27	3.93	0.30	0.46
4	A₁	1135	1128	4.92	38.76	0.18	0.30
5	B₁	564	561	49.15	1.00	0.75	0.86
6	B₁	505	502	63.21	4.32	0.75	0.86
7	B₂	3185	3168	7.71	54.08	0.75	0.86
8	B₂	961	955	3.76	0.14	0.75	0.86
9	B₂	429	427	1.55	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.215
C2	0.000	0.102
O3	0.000	1.274
H4	0.940	-1.755
H5	-0.940	-1.755

	C1	C2	O3	H4	H5
C1		1.3162	2.4883	1.0846	1.0846
C2	1.3162		1.1721	2.0812	2.0812
O3	2.4883	1.1721		3.1713	3.1713
H4	1.0846	2.0812	3.1713		1.8809
H5	1.0846	2.0812	3.1713	1.8809

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.880
C2	C1	H5	119.880		H4	C1	H5	120.240

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: BLYP/6-311+G(3df,2p)

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	-0.355
2	C	0.522
3	O	-0.522
4	H	0.178
5	H	0.178

	x	y	z	Total
	0.000	0.000	-1.499	1.499
CHELPG
AIM
ESP

<r²>	40.898
(<r²>)^1/2	6.395

All results from a given calculation for CH2CO (Ketene)

using model chemistry: BLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)