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	hartrees
Energy at 0K	-152.663894
Energy at 298.15K	-152.664977
HF Energy	-152.663894
Nuclear repulsion energy	58.691877

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	3180	3074	27.20	108.06	0.13	0.23
2	A₁	2222	2148	625.49	2.99	0.74	0.85
3	A₁	1413	1366	17.80	3.45	0.29	0.45
4	A₁	1171	1132	5.18	30.91	0.26	0.41
5	B₁	594	574	68.82	0.06	0.75	0.86
6	B₁	552	534	59.17	4.07	0.75	0.86
7	B₂	3272	3163	8.47	53.67	0.75	0.86
8	B₂	991	958	5.83	0.06	0.75	0.86
9	B₂	443	428	2.54	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.206
C2	0.000	0.102
O3	0.000	1.262
H4	0.937	-1.739
H5	-0.937	-1.739

	C1	C2	O3	H4	H5
C1		1.3078	2.4680	1.0780	1.0780
C2	1.3078		1.1603	2.0654	2.0654
O3	2.4680	1.1603		3.1438	3.1438
H4	1.0780	2.0654	3.1438		1.8742
H5	1.0780	2.0654	3.1438	1.8742

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.622
C2	C1	H5	119.622		H4	C1	H5	120.756

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYP/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	-0.452
2	C	0.301
3	O	-0.151
4	H	0.151
5	H	0.151

	x	y	z	Total
	0.000	0.000	-1.441	1.441
CHELPG
AIM
ESP	0.000	0.000	-1.480	1.480

<r²>	40.211
(<r²>)^1/2	6.341

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)