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	hartrees
Energy at 0K	-152.614187
Energy at 298.15K	-152.615289
HF Energy	-152.614187
Nuclear repulsion energy	58.811623

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	3210	3063	33.10	107.26	0.14	0.25
2	A₁	2266	2161	677.50	6.32	0.67	0.80
3	A₁	1417	1352	19.92	4.02	0.16	0.27
4	A₁	1188	1133	7.39	32.83	0.26	0.41
5	B₁	612	584	123.45	0.67	0.75	0.86
6	B₁	565	539	31.01	3.01	0.75	0.86
7	B₂	3308	3156	12.85	49.73	0.75	0.86
8	B₂	994	948	10.05	0.07	0.75	0.86
9	B₂	444	423	2.42	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.203
C2	0.000	0.102
O3	0.000	1.259
H4	0.938	-1.736
H5	-0.938	-1.736

	C1	C2	O3	H4	H5
C1		1.3053	2.4621	1.0789	1.0789
C2	1.3053		1.1568	2.0639	2.0639
O3	2.4621	1.1568		3.1386	3.1386
H4	1.0789	2.0639	3.1386		1.8760
H5	1.0789	2.0639	3.1386	1.8760

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.612
C2	C1	H5	119.612		H4	C1	H5	120.775

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/TZVP

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	-0.496
2	C	0.363
3	O	-0.224
4	H	0.178
5	H	0.178

	x	y	z	Total
	0.000	0.000	-1.519	1.519
CHELPG
AIM
ESP

<r²>	40.093
(<r²>)^1/2	6.332

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for CH₂CO (Ketene)