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	hartrees
Energy at 0K	-152.462448
Energy at 298.15K	-152.463531
HF Energy	-152.462448
Nuclear repulsion energy	58.709363

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	3203	3070	26.07	96.34	0.17	0.29
2	A₁	2273	2179	621.01	2.52	0.74	0.85
3	A₁	1419	1360	19.69	3.05	0.24	0.38
4	A₁	1186	1137	8.26	28.53	0.30	0.46
5	B₁	594	569	21.71	0.49	0.75	0.86
6	B₁	553	530	140.98	3.51	0.75	0.86
7	B₂	3299	3162	7.45	54.60	0.75	0.86
8	B₂	1002	960	10.58	0.01	0.75	0.86
9	B₂	449	430	2.02	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.103
O3	0.000	1.261
H4	0.939	-1.742
H5	-0.939	-1.742

	C1	C2	O3	H4	H5
C1		1.3080	2.4662	1.0813	1.0813
C2	1.3080		1.1581	2.0699	2.0699
O3	2.4662	1.1581		3.1463	3.1463
H4	1.0813	2.0699	3.1463		1.8772
H5	1.0813	2.0699	3.1463	1.8772

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.769
C2	C1	H5	119.769		H4	C1	H5	120.462

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBE1PBE/6-311G*

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	-0.642
2	C	0.317
3	O	-0.226
4	H	0.275
5	H	0.275

	x	y	z	Total
	0.000	0.000	-1.425	1.425
CHELPG
AIM
ESP

<r²>	40.097
(<r²>)^1/2	6.332

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)