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	hartrees
Energy at 0K	-28.389571
Energy at 298.15K	-28.390650
HF Energy	-28.389571
Nuclear repulsion energy	30.087546

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	3149	3069	22.62	114.49	0.15	0.27
2	A₁	2082	2029	541.47	1.97	0.68	0.81
3	A₁	1404	1368	24.27	5.14	0.70	0.83
4	A₁	1120	1091	11.03	35.12	0.24	0.39
5	B₁	700	682	172.95	1.61	0.75	0.86
6	B₁	494	481	7.88	4.07	0.75	0.86
7	B₂	3259	3176	1.42	60.83	0.75	0.86
8	B₂	1012	986	8.14	0.01	0.75	0.86
9	B₂	424	413	1.55	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.236
C2	0.000	0.095
O3	0.000	1.300
H4	0.940	-1.777
H5	-0.940	-1.777

	C1	C2	O3	H4	H5
C1		1.3314	2.5362	1.0845	1.0845
C2	1.3314		1.2048	2.0951	2.0951
O3	2.5362	1.2048		3.2176	3.2176
H4	1.0845	2.0951	3.2176		1.8798
H5	1.0845	2.0951	3.2176	1.8798

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.929
C2	C1	H5	119.929		H4	C1	H5	120.143

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYP/CEP-121G

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	-0.504
2	C	0.133
3	O	-0.020
4	H	0.195
5	H	0.195

	x	y	z	Total
	0.000	0.000	-1.946	1.946
CHELPG
AIM
ESP

<r²>	35.440
(<r²>)^1/2	5.953

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₂CO (Ketene)