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	hartrees
Energy at 0K	-151.649119
Energy at 298.15K	-151.650390
HF Energy	-151.649119
Nuclear repulsion energy	58.671619

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	3376	3048	28.82	97.76	0.13	0.22
2	A₁	2281	2060	816.05	0.15	0.19	0.33
3	A₁	1579	1425	15.63	4.18	0.66	0.80
4	A₁	1250	1129	18.62	34.04	0.29	0.45
5	B₁	890	804	220.22	3.01	0.75	0.86
6	B₁	568	513	14.03	5.29	0.75	0.86
7	B₂	3477	3140	3.54	58.43	0.75	0.86
8	B₂	1149	1037	12.31	0.04	0.75	0.86
9	B₂	481	435	8.01	0.06	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.098
O3	0.000	1.265
H4	0.926	-1.740
H5	-0.926	-1.740

	C1	C2	O3	H4	H5
C1		1.3032	2.4701	1.0694	1.0694
C2	1.3032		1.1669	2.0581	2.0581
O3	2.4701	1.1669		3.1444	3.1444
H4	1.0694	2.0581	3.1444		1.8520
H5	1.0694	2.0581	3.1444	1.8520

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.010
C2	C1	H5	120.010		H4	C1	H5	119.979

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/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	-0.489
2	C	0.473
3	O	-0.452
4	H	0.234
5	H	0.234

	x	y	z	Total
	0.000	0.000	-2.219	2.219
CHELPG	0.000	0.000	-2.254	2.254
AIM
ESP

<r²>	40.513
(<r²>)^1/2	6.365

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₂CO (Ketene)