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	hartrees
Energy at 0K	-152.377152
Energy at 298.15K	-152.378187
HF Energy	-152.377152
Nuclear repulsion energy	57.350972

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	3151	3107	28.39	104.28	0.12	0.21
2	A₁	2124	2094	383.21	1.22	0.62	0.76
3	A₁	1393	1374	23.17	5.94	0.73	0.85
4	A₁	1135	1119	11.48	28.23	0.30	0.46
5	B₁	667	658	170.58	0.35	0.75	0.86
6	B₁	493	486	7.39	3.13	0.75	0.86
7	B₂	3241	3196	5.16	65.83	0.75	0.86
8	B₂	984	971	9.81	0.01	0.75	0.86
9	B₂	415	409	0.67	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.228
C2	0.000	0.093
O3	0.000	1.297
H4	0.939	-1.782
H5	-0.939	-1.782

	C1	C2	O3	H4	H5
C1		1.3215	2.5247	1.0902	1.0902
C2	1.3215		1.2032	2.0976	2.0976
O3	2.5247	1.2032		3.2190	3.2190
H4	1.0902	2.0976	3.2190		1.8776
H5	1.0902	2.0976	3.2190	1.8776

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.559
C2	C1	H5	120.559		H4	C1	H5	118.883

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBEPBE/6-31G

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	-0.420
2	C	0.319
3	O	-0.308
4	H	0.205
5	H	0.205

	x	y	z	Total
	0.000	0.000	-1.788	1.788
CHELPG
AIM
ESP

<r²>	41.413
(<r²>)^1/2	6.435

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBEPBE/6-31G

States and conformations

All results from a given calculation for CH₂CO (Ketene)