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	hartrees
Energy at 0K	-151.695203
Energy at 298.15K	-151.696442
HF Energy	-151.695203
Nuclear repulsion energy	58.246084

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	3230	3090	31.14	85.07	0.12	0.21
2	A₁	2237	2140	412.11	0.92	0.59	0.74
3	A₁	1463	1400	27.47	5.49	0.70	0.82
4	A₁	1200	1148	8.46	24.96	0.32	0.49
5	B₁	748	715	219.19	1.01	0.75	0.86
6	B₁	605	579	0.39	2.98	0.75	0.86
7	B₂	3316	3173	8.76	57.39	0.75	0.86
8	B₂	1053	1007	12.88	0.04	0.75	0.86
9	B₂	492	470	0.70	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.209
C2	0.000	0.094
O3	0.000	1.275
H4	0.932	-1.755
H5	-0.932	-1.755

	C1	C2	O3	H4	H5
C1		1.3033	2.4846	1.0795	1.0795
C2	1.3033		1.1813	2.0702	2.0702
O3	2.4846	1.1813		3.1701	3.1701
H4	1.0795	2.0702	3.1701		1.8632
H5	1.0795	2.0702	3.1701	1.8632

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.351
C2	C1	H5	120.351		H4	C1	H5	119.299

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B1B95/3-21G

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	-0.523
2	C	0.430
3	O	-0.445
4	H	0.269
5	H	0.269

	x	y	z	Total
	0.000	0.000	-1.557	1.557
CHELPG
AIM
ESP

<r²>	40.449
(<r²>)^1/2	6.360

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for CH₂CO (Ketene)