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	hartrees
Energy at 0K	-152.555321
Energy at 298.15K	-152.556396
HF Energy	-152.555321
Nuclear repulsion energy	58.436743

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	3240	3072	27.94	96.15	0.12	0.22
2	A₁	2276	2158	557.76	1.95	0.49	0.65
3	A₁	1439	1365	17.12	3.08	0.48	0.65
4	A₁	1194	1132	7.84	28.75	0.31	0.47
5	B₁	600	569	87.69	0.05	0.75	0.86
6	B₁	554	526	76.76	4.05	0.75	0.86
7	B₂	3335	3162	8.53	56.94	0.75	0.86
8	B₂	1005	953	10.30	0.03	0.75	0.86
9	B₂	443	421	2.65	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.210
C2	0.000	0.101
O3	0.000	1.268
H4	0.939	-1.746
H5	-0.939	-1.746

	C1	C2	O3	H4	H5
C1		1.3119	2.4788	1.0812	1.0812
C2	1.3119		1.1669	2.0728	2.0728
O3	2.4788	1.1669		3.1576	3.1576
H4	1.0812	2.0728	3.1576		1.8780
H5	1.0812	2.0728	3.1576	1.8780

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.717
C2	C1	H5	119.717		H4	C1	H5	120.566

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/6-31G*

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	-0.569
2	C	0.494
3	O	-0.383
4	H	0.229
5	H	0.229

	x	y	z	Total
	0.000	0.000	-1.511	1.511
CHELPG
AIM
ESP

<r²>	40.154
(<r²>)^1/2	6.337

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)