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	hartrees
Energy at 0K	-151.788451
Energy at 298.15K	-151.789700
HF Energy	-151.788451
Nuclear repulsion energy	59.470261

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	3327	3010	27.31	95.77	0.11	0.20
2	A₁	2346	2122	1062.01	20.57	0.33	0.50
3	A₁	1541	1394	18.95	4.84	0.12	0.22
4	A₁	1246	1127	1.67	46.89	0.13	0.23
5	B₁	694	628	129.20	5.79	0.75	0.86
6	B₁	640	579	15.72	3.54	0.75	0.86
7	B₂	3431	3104	5.14	41.62	0.75	0.86
8	B₂	1092	987	4.76	0.07	0.75	0.86
9	B₂	495	448	7.57	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.195
C2	0.000	0.108
O3	0.000	1.243
H4	0.935	-1.713
H5	-0.935	-1.713

	C1	C2	O3	H4	H5
C1		1.3034	2.4383	1.0689	1.0689
C2	1.3034		1.1349	2.0476	2.0476
O3	2.4383	1.1349		3.1009	3.1009
H4	1.0689	2.0476	3.1009		1.8697
H5	1.0689	2.0476	3.1009	1.8697

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.003
C2	C1	H5	119.003		H4	C1	H5	121.994

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HF/daug-cc-pVTZ

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	-1.059
2	C	0.512
3	O	-0.813
4	H	0.680
5	H	0.680

	x	y	z	Total
	0.000	0.000	-1.537	1.537
CHELPG
AIM
ESP

<r²>	39.682
(<r²>)^1/2	6.299

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)