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	hartrees
Energy at 0K	-152.484329
Energy at 298.15K	-152.485319
HF Energy	-152.484329
Nuclear repulsion energy	58.236976

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	3118	3097	28.54	113.36	0.13	0.23
2	A₁	2177	2162	519.86	3.41	0.72	0.84
3	A₁	1354	1345	18.46	3.55	0.26	0.41
4	A₁	1139	1132	6.71	30.91	0.27	0.43
5	B₁	560	556	22.00	0.40	0.75	0.86
6	B₁	500	497	98.88	2.79	0.75	0.86
7	B₂	3209	3187	10.16	56.90	0.75	0.86
8	B₂	945	938	5.33	0.07	0.75	0.86
9	B₂	422	419	1.08	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.214
C2	0.000	0.101
O3	0.000	1.273
H4	0.944	-1.752
H5	-0.944	-1.752

	C1	C2	O3	H4	H5
C1		1.3146	2.4863	1.0866	1.0866
C2	1.3146		1.1717	2.0794	2.0794
O3	2.4863	1.1717		3.1685	3.1685
H4	1.0866	2.0794	3.1685		1.8877
H5	1.0866	2.0794	3.1685	1.8877

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.700
C2	C1	H5	119.700		H4	C1	H5	120.600

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.426
2	C	0.255
3	O	-0.122
4	H	0.147
5	H	0.147

	x	y	z	Total
	0.000	0.000	-1.388	1.388
CHELPG
AIM
ESP

<r²>	40.589
(<r²>)^1/2	6.371

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)