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	hartrees
Energy at 0K	-150.876526
Energy at 298.15K	-150.877892
HF Energy	-150.876526
Nuclear repulsion energy	58.913008

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	3365	3047	27.49	83.73	0.12	0.22
2	A₁	2331	2111	691.40	0.32	0.72	0.83
3	A₁	1590	1440	22.95	4.80	0.67	0.80
4	A₁	1271	1151	9.76	29.52	0.31	0.48
5	B₁	892	808	255.31	2.57	0.75	0.86
6	B₁	651	589	8.03	4.30	0.75	0.86
7	B₂	3454	3128	5.85	55.07	0.75	0.86
8	B₂	1176	1065	14.17	0.08	0.75	0.86
9	B₂	532	481	5.50	0.02	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.199
C2	0.000	0.097
O3	0.000	1.259
H4	0.926	-1.734
H5	-0.926	-1.734

	C1	C2	O3	H4	H5
C1		1.2960	2.4580	1.0695	1.0695
C2	1.2960		1.1620	2.0522	2.0522
O3	2.4580	1.1620		3.1333	3.1333
H4	1.0695	2.0522	3.1333		1.8515
H5	1.0695	2.0522	3.1333	1.8515

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.046
C2	C1	H5	120.046		H4	C1	H5	119.908

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/3-21G

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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	x	y	z	Total
	0.000	0.000	-1.817	1.817
CHELPG	0.000	0.000	-1.851	1.851
AIM
ESP	0.000	0.000	-1.829	1.829

Number	Element	Mulliken
1	C	-0.555
2	C	0.544
3	O	-0.548
4	H	0.280
5	H	0.280

<r²>	40.171
(<r²>)^1/2	6.338

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/3-21G

States and conformations

All results from a given calculation for CH₂CO (Ketene)