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	hartrees
Energy at 0K	-152.593518
Energy at 298.15K	-152.594629
HF Energy	-152.593518
Nuclear repulsion energy	58.889589

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	3212	3212	37.62	102.30	0.09	0.17
2	A₁	2264	2264	751.35	13.94	0.47	0.64
3	A₁	1416	1416	17.08	4.92	0.08	0.15
4	A₁	1185	1185	5.00	37.17	0.18	0.30
5	B₁	606	606	57.43	1.08	0.75	0.86
6	B₁	581	581	66.31	4.12	0.75	0.86
7	B₂	3314	3314	13.23	44.22	0.75	0.86
8	B₂	991	991	4.95	0.13	0.75	0.86
9	B₂	448	448	2.79	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.204
C2	0.000	0.104
O3	0.000	1.257
H4	0.941	-1.728
H5	-0.941	-1.728

	C1	C2	O3	H4	H5
C1		1.3077	2.4606	1.0770	1.0770
C2	1.3077		1.1528	2.0594	2.0594
O3	2.4606	1.1528		3.1295	3.1295
H4	1.0770	2.0594	3.1295		1.8817
H5	1.0770	2.0594	3.1295	1.8817

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.123
C2	C1	H5	119.123		H4	C1	H5	121.754

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: M06-2X/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	-0.578
2	C	0.851
3	O	-0.697
4	H	0.212
5	H	0.212

	x	y	z	Total
	0.000	0.000	-1.506	1.506
CHELPG
AIM
ESP

<r²>	40.099
(<r²>)^1/2	6.332

All results from a given calculation for CH2CO (Ketene)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)