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	hartrees
Energy at 0K	-152.446344
Energy at 298.15K	-152.447418
HF Energy	-152.446344
Nuclear repulsion energy	58.405448

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	3224	3078	33.52	108.93	0.13	0.23
2	A₁	2253	2152	674.52	15.98	0.55	0.71
3	A₁	1417	1353	18.01	5.32	0.13	0.22
4	A₁	1183	1130	7.71	36.11	0.24	0.38
5	B₁	605	578	129.62	2.53	0.75	0.86
6	B₁	546	522	35.23	3.69	0.75	0.86
7	B₂	3325	3174	12.76	52.89	0.75	0.86
8	B₂	988	944	10.42	0.25	0.75	0.86
9	B₂	440	420	2.16	0.02	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.102
O3	0.000	1.269
H4	0.941	-1.745
H5	-0.941	-1.745

	C1	C2	O3	H4	H5
C1		1.3135	2.4804	1.0820	1.0820
C2	1.3135		1.1669	2.0731	2.0731
O3	2.4804	1.1669		3.1576	3.1576
H4	1.0820	2.0731	3.1576		1.8825
H5	1.0820	2.0731	3.1576	1.8825

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.552
C2	C1	H5	119.552		H4	C1	H5	120.896

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HSEh1PBE/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	-0.295
2	C	0.290
3	O	-0.409
4	H	0.207
5	H	0.207

	x	y	z	Total
	0.000	0.000	-1.583	1.583
CHELPG
AIM
ESP

<r²>	40.577
(<r²>)^1/2	6.370

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₂CO (Ketene)