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	hartrees
Energy at 0K	-150.425841
Energy at 298.15K	-150.426761
HF Energy	-150.425841
Nuclear repulsion energy	57.168238

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	3458	3051	75.90	48.08	0.11	0.20
2	A₁	2362	2084	142.38	0.72	0.42	0.59
3	A₁	1546	1364	13.25	9.98	0.74	0.85
4	A₁	1215	1072	0.62	18.13	0.35	0.52
5	B₁	706	623	72.57	0.00	0.75	0.86
6	B₁	477	421	20.21	1.29	0.75	0.86
7	B₂	3609	3184	18.22	39.95	0.75	0.86
8	B₂	1061	936	4.61	0.07	0.75	0.86
9	B₂	414	365	1.00	0.06	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.231
C2	0.000	0.089
O3	0.000	1.302
H4	0.940	-1.781
H5	-0.940	-1.781

	C1	C2	O3	H4	H5
C1		1.3203	2.5334	1.0888	1.0888
C2	1.3203		1.2131	2.0928	2.0928
O3	2.5334	1.2131		3.2230	3.2230
H4	1.0888	2.0928	3.2230		1.8799
H5	1.0888	2.0928	3.2230	1.8799

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.309
C2	C1	H5	120.309		H4	C1	H5	119.382

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBE1PBE/STO-3G

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	-0.265
2	C	0.176
3	O	-0.122
4	H	0.105
5	H	0.105

	x	y	z	Total
	0.000	0.000	-0.720	0.720
CHELPG
AIM
ESP

<r²>	40.625
(<r²>)^1/2	6.374

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₂CO (Ketene)