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	hartrees
Energy at 0K	-150.438066
Energy at 298.15K	-150.438983
HF Energy	-150.438066
Nuclear repulsion energy	57.148854

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	3455	3051	74.72	48.40	0.11	0.20
2	A₁	2358	2082	141.53	0.73	0.42	0.59
3	A₁	1545	1364	13.15	10.07	0.74	0.85
4	A₁	1213	1071	0.60	18.12	0.35	0.52
5	B₁	704	622	71.94	0.00	0.75	0.86
6	B₁	476	420	20.32	1.29	0.75	0.86
7	B₂	3605	3184	17.66	40.22	0.75	0.86
8	B₂	1060	937	4.55	0.07	0.75	0.86
9	B₂	413	365	1.01	0.06	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.232
C2	0.000	0.089
O3	0.000	1.303
H4	0.940	-1.782
H5	-0.940	-1.782

	C1	C2	O3	H4	H5
C1		1.3207	2.5343	1.0890	1.0890
C2	1.3207		1.2136	2.0934	2.0934
O3	2.5343	1.2136		3.2242	3.2242
H4	1.0890	2.0934	3.2242		1.8801
H5	1.0890	2.0934	3.2242	1.8801

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.320
C2	C1	H5	120.320		H4	C1	H5	119.360

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HSEh1PBE/STO-3G

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	-0.263
2	C	0.176
3	O	-0.122
4	H	0.105
5	H	0.105

	x	y	z	Total
	0.000	0.000	-0.719	0.719
CHELPG
AIM
ESP

<r²>	40.648
(<r²>)^1/2	6.376

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HSEh1PBE/STO-3G

States and conformations

All results from a given calculation for CH₂CO (Ketene)