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	hartrees
Energy at 0K	-152.533642
Energy at 298.15K	-152.534646
HF Energy	-152.533642
Nuclear repulsion energy	57.966069

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	3136	3136	22.77	123.64	0.09	0.17
2	A₁	2159	2159	567.96	18.23	0.45	0.62
3	A₁	1360	1360	15.33	4.11	0.24	0.38
4	A₁	1136	1136	6.28	41.32	0.15	0.26
5	B₁	574	574	73.26	1.46	0.75	0.86
6	B₁	502	502	37.37	3.28	0.75	0.86
7	B₂	3240	3240	5.13	55.52	0.75	0.86
8	B₂	953	953	2.76	0.07	0.75	0.86
9	B₂	421	421	1.39	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.221
C2	0.000	0.103
O3	0.000	1.278
H4	0.948	-1.759
H5	-0.948	-1.759

	C1	C2	O3	H4	H5
C1		1.3237	2.4995	1.0894	1.0894
C2	1.3237		1.1758	2.0886	2.0886
O3	2.4995	1.1758		3.1815	3.1815
H4	1.0894	2.0886	3.1815		1.8951
H5	1.0894	2.0886	3.1815	1.8951

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.567
C2	C1	H5	119.567		H4	C1	H5	120.866

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B97D3/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	0.382
2	C	1.279
3	O	-0.367
4	H	-0.647
5	H	-0.647

	x	y	z	Total
	0.000	0.000	-1.487	1.487
CHELPG
AIM
ESP

<r²>	41.012
(<r²>)^1/2	6.404

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)