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	hartrees
Energy at 0K	-152.422307
Energy at 298.15K	-152.423275
HF Energy	-152.422307
Nuclear repulsion energy	57.838444

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	3146	3094	25.82	100.31	0.12	0.21
2	A₁	2194	2158	436.64	2.58	0.47	0.64
3	A₁	1380	1357	18.16	3.67	0.58	0.73
4	A₁	1149	1130	7.89	28.68	0.31	0.48
5	B₁	556	546	24.91	1.30	0.75	0.86
6	B₁	494	485	122.65	2.10	0.75	0.86
7	B₂	3234	3181	7.85	61.17	0.75	0.86
8	B₂	962	946	8.34	0.04	0.75	0.86
9	B₂	423	416	1.23	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.222
C2	0.000	0.100
O3	0.000	1.282
H4	0.945	-1.765
H5	-0.945	-1.765

	C1	C2	O3	H4	H5
C1		1.3217	2.5038	1.0906	1.0906
C2	1.3217		1.1821	2.0912	2.0912
O3	2.5038	1.1821		3.1907	3.1907
H4	1.0906	2.0912	3.1907		1.8909
H5	1.0906	2.0912	3.1907	1.8909

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.900
C2	C1	H5	119.900		H4	C1	H5	120.201

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBEPBEultrafine/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	-0.521
2	C	0.451
3	O	-0.348
4	H	0.209
5	H	0.209

	x	y	z	Total
	0.000	0.000	-1.430	1.430
CHELPG
AIM
ESP

<r²>	40.732
(<r²>)^1/2	6.382

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)