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	hartrees
Energy at 0K	-152.434700
Energy at 298.15K	-152.435676
HF Energy	-152.434700
Nuclear repulsion energy	57.825442

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	3137	3102	30.64	116.08	0.13	0.22
2	A₁	2170	2145	553.40	16.21	0.59	0.74
3	A₁	1360	1345	18.58	5.07	0.18	0.31
4	A₁	1140	1127	8.18	36.26	0.24	0.39
5	B₁	558	551	76.97	0.81	0.75	0.86
6	B₁	498	493	76.74	4.78	0.75	0.86
7	B₂	3232	3195	12.33	57.03	0.75	0.86
8	B₂	948	938	8.87	0.33	0.75	0.86
9	B₂	419	415	0.99	0.05	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.223
C2	0.000	0.100
O3	0.000	1.282
H4	0.947	-1.763
H5	-0.947	-1.763

	C1	C2	O3	H4	H5
C1		1.3230	2.5050	1.0903	1.0903
C2	1.3230		1.1820	2.0904	2.0904
O3	2.5050	1.1820		3.1895	3.1895
H4	1.0903	2.0904	3.1895		1.8934
H5	1.0903	2.0904	3.1895	1.8934

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.738
C2	C1	H5	119.738		H4	C1	H5	120.524

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.278
2	C	0.263
3	O	-0.388
4	H	0.202
5	H	0.202

	x	y	z	Total
	0.000	0.000	-1.544	1.544
CHELPG
AIM
ESP

<r²>	41.214
(<r²>)^1/2	6.420

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₂CO (Ketene)