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	hartrees
Energy at 0K	-152.589158
Energy at 298.15K	-152.590270
HF Energy	-152.589158
Nuclear repulsion energy	58.764878

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	3200	3060	28.82	98.55	0.17	0.29
2	A₁	2270	2172	663.21	2.21	0.75	0.86
3	A₁	1417	1355	19.85	3.41	0.20	0.33
4	A₁	1183	1132	6.90	29.41	0.30	0.46
5	B₁	608	581	107.36	0.22	0.75	0.86
6	B₁	580	555	49.77	3.85	0.75	0.86
7	B₂	3302	3158	9.39	53.67	0.75	0.86
8	B₂	996	953	9.53	0.03	0.75	0.86
9	B₂	448	429	2.75	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.103
O3	0.000	1.260
H4	0.940	-1.735
H5	-0.940	-1.735

	C1	C2	O3	H4	H5
C1		1.3081	2.4648	1.0796	1.0796
C2	1.3081		1.1567	2.0648	2.0648
O3	2.4648	1.1567		3.1391	3.1391
H4	1.0796	2.0648	3.1391		1.8808
H5	1.0796	2.0648	3.1391	1.8808

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.412
C2	C1	H5	119.412		H4	C1	H5	121.177

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: wB97X-D/6-311G**

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	-0.409
2	C	0.282
3	O	-0.227
4	H	0.177
5	H	0.177

	x	y	z	Total
	0.000	0.000	-1.417	1.417
CHELPG
AIM
ESP

<r²>	40.036
(<r²>)^1/2	6.327

All results from a given calculation for CH2CO (Ketene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₂CO (Ketene)