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	hartrees
Energy at 0K	-151.744635
Energy at 298.15K	-151.745898
HF Energy	-151.744635
Nuclear repulsion energy	59.425341

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	3342	3027	25.13	87.45	0.12	0.22
2	A₁	2378	2154	904.28	1.25	0.52	0.69
3	A₁	1547	1401	15.26	2.44	0.37	0.54
4	A₁	1256	1138	3.81	32.43	0.26	0.41
5	B₁	694	628	117.28	0.94	0.75	0.86
6	B₁	655	593	32.42	5.25	0.75	0.86
7	B₂	3448	3123	4.67	47.43	0.75	0.86
8	B₂	1096	992	7.73	0.07	0.75	0.86
9	B₂	499	452	9.07	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.195
C2	0.000	0.107
O3	0.000	1.244
H4	0.935	-1.715
H5	-0.935	-1.715

	C1	C2	O3	H4	H5
C1		1.3021	2.4392	1.0704	1.0704
C2	1.3021		1.1371	2.0487	2.0487
O3	2.4392	1.1371		3.1041	3.1041
H4	1.0704	2.0487	3.1041		1.8704
H5	1.0704	2.0487	3.1041	1.8704

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.108
C2	C1	H5	119.108		H4	C1	H5	121.783

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/6-31G(2df,p)

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	-0.654
2	C	0.566
3	O	-0.305
4	H	0.196
5	H	0.196

	x	y	z	Total
	0.000	0.000	-1.511	1.511
CHELPG
AIM
ESP

<r²>	39.436
(<r²>)^1/2	6.280

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)