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	hartrees
Energy at 0K	-151.792743
Energy at 298.15K	-151.793997
HF Energy	-151.792743
Nuclear repulsion energy	59.490505

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	3330	3018	26.67	98.18	0.15	0.25
2	A₁	2351	2131	1043.33	7.04	0.55	0.71
3	A₁	1542	1398	19.31	3.19	0.14	0.25
4	A₁	1247	1130	1.90	38.13	0.21	0.34
5	B₁	696	631	138.49	4.14	0.75	0.86
6	B₁	641	581	17.14	4.18	0.75	0.86
7	B₂	3435	3113	5.33	42.88	0.75	0.86
8	B₂	1094	991	6.69	0.13	0.75	0.86
9	B₂	495	449	8.69	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.195
C2	0.000	0.109
O3	0.000	1.243
H4	0.935	-1.713
H5	-0.935	-1.713

	C1	C2	O3	H4	H5
C1		1.3034	2.4374	1.0689	1.0689
C2	1.3034		1.1341	2.0478	2.0478
O3	2.4374	1.1341		3.1003	3.1003
H4	1.0689	2.0478	3.1003		1.8693
H5	1.0689	2.0478	3.1003	1.8693

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.026
C2	C1	H5	119.026		H4	C1	H5	121.948

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/Def2TZVPP

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	-0.246
2	C	0.331
3	O	-0.271
4	H	0.093
5	H	0.093

	x	y	z	Total
	0.000	0.000	-1.500	1.500
CHELPG
AIM
ESP

<r²>	39.642
(<r²>)^1/2	6.296

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CO (Ketene)