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	hartrees
Energy at 0K	-152.490928
Energy at 298.15K	-152.491917
HF Energy	-152.490928
Nuclear repulsion energy	58.243713

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	3121	3083	29.46	116.10	0.12	0.21
2	A₁	2173	2146	538.84	5.60	0.73	0.84
3	A₁	1355	1339	18.43	3.06	0.23	0.38
4	A₁	1140	1126	6.74	33.43	0.24	0.39
5	B₁	561	554	26.26	0.09	0.75	0.86
6	B₁	503	497	94.37	3.35	0.75	0.86
7	B₂	3213	3174	11.06	53.90	0.75	0.86
8	B₂	947	935	5.23	0.11	0.75	0.86
9	B₂	425	420	1.19	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.214
C2	0.000	0.101
O3	0.000	1.272
H4	0.944	-1.752
H5	-0.944	-1.752

	C1	C2	O3	H4	H5
C1		1.3153	2.4861	1.0867	1.0867
C2	1.3153		1.1708	2.0803	2.0803
O3	2.4861	1.1708		3.1685	3.1685
H4	1.0867	2.0803	3.1685		1.8876
H5	1.0867	2.0803	3.1685	1.8876

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.710
C2	C1	H5	119.710		H4	C1	H5	120.581

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBEPBE/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	-0.269
2	C	0.150
3	O	-0.119
4	H	0.119
5	H	0.119

	x	y	z	Total
	0.000	0.000	-1.418	1.418
CHELPG
AIM
ESP

<r²>	40.662
(<r²>)^1/2	6.377

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CO (Ketene)