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	hartrees
Energy at 0K	-152.596307
Energy at 298.15K	-152.597394
HF Energy	-152.596307
Nuclear repulsion energy	58.746232

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	3206	3060	24.64	95.83	0.17	0.29
2	A₁	2271	2168	627.53	2.49	0.74	0.85
3	A₁	1423	1358	19.68	3.05	0.26	0.41
4	A₁	1187	1133	7.93	28.56	0.29	0.45
5	B₁	595	568	27.96	0.34	0.75	0.86
6	B₁	556	531	134.91	3.78	0.75	0.86
7	B₂	3301	3151	6.72	54.30	0.75	0.86
8	B₂	1006	960	10.54	0.01	0.75	0.86
9	B₂	450	430	2.18	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.204
C2	0.000	0.103
O3	0.000	1.261
H4	0.937	-1.741
H5	-0.937	-1.741

	C1	C2	O3	H4	H5
C1		1.3073	2.4648	1.0800	1.0800
C2	1.3073		1.1575	2.0684	2.0684
O3	2.4648	1.1575		3.1443	3.1443
H4	1.0800	2.0684	3.1443		1.8747
H5	1.0800	2.0684	3.1443	1.8747

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.784
C2	C1	H5	119.784		H4	C1	H5	120.431

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/6-311G*

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	-0.639
2	C	0.323
3	O	-0.232
4	H	0.274
5	H	0.274

	x	y	z	Total
	0.000	0.000	-1.436	1.436
CHELPG
AIM
ESP

<r²>	40.047
(<r²>)^1/2	6.328

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)