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	hartrees
Energy at 0K	-151.734105
Energy at 298.15K	-151.735347
HF Energy	-151.734105
Nuclear repulsion energy	59.136049

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	3357	3035	28.60	97.29	0.17	0.29
2	A₁	2354	2128	1073.99	21.68	0.45	0.62
3	A₁	1551	1403	19.09	6.03	0.13	0.22
4	A₁	1255	1135	2.93	43.36	0.20	0.33
5	B₁	729	659	176.97	7.09	0.75	0.86
6	B₁	602	545	14.85	4.16	0.75	0.86
7	B₂	3463	3131	5.95	47.55	0.75	0.86
8	B₂	1103	997	11.05	0.26	0.75	0.86
9	B₂	490	443	8.73	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.201
C2	0.000	0.107
O3	0.000	1.251
H4	0.936	-1.722
H5	-0.936	-1.722

	C1	C2	O3	H4	H5
C1		1.3082	2.4524	1.0712	1.0712
C2	1.3082		1.1442	2.0549	2.0549
O3	2.4524	1.1442		3.1175	3.1175
H4	1.0712	2.0549	3.1175		1.8716
H5	1.0712	2.0549	3.1175	1.8716

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.120
C2	C1	H5	119.120		H4	C1	H5	121.759

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/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	-0.342
2	C	0.400
3	O	-0.454
4	H	0.198
5	H	0.198

	x	y	z	Total
	0.000	0.000	-1.655	1.655
CHELPG
AIM
ESP

<r²>	40.107
(<r²>)^1/2	6.333

All results from a given calculation for CH2CO (Ketene)

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

States and conformations

All results from a given calculation for CH₂CO (Ketene)