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	hartrees
Energy at 0K	-152.483219
Energy at 298.15K	-152.484288
HF Energy	-152.328366
Nuclear repulsion energy	58.100778

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	3210	28.56	120.11	0.09	0.16
2	A₁	2185	2185	599.08	16.55	0.48	0.65
3	A₁	1402	1402	15.58	3.91	0.25	0.40
4	A₁	1154	1154	4.22	45.21	0.15	0.26
5	B₁	603	603	88.44	2.38	0.75	0.86
6	B₁	535	535	27.03	3.20	0.75	0.86
7	B₂	3322	3322	8.21	51.29	0.75	0.86
8	B₂	985	985	2.79	0.07	0.75	0.86
9	B₂	435	435	2.23	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.220
C2	0.000	0.103
O3	0.000	1.275
H4	0.947	-1.750
H5	-0.947	-1.750

	C1	C2	O3	H4	H5
C1		1.3237	2.4955	1.0850	1.0850
C2	1.3237		1.1718	2.0816	2.0816
O3	2.4955	1.1718		3.1703	3.1703
H4	1.0850	2.0816	3.1703		1.8932
H5	1.0850	2.0816	3.1703	1.8932

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.256
C2	C1	H5	119.256		H4	C1	H5	121.488

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B2PLYP/daug-cc-pVDZ

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	0.551
2	C	1.090
3	O	-0.394
4	H	-0.624
5	H	-0.624

	x	y	z	Total
	0.000	0.000	-1.430	1.430
CHELPG
AIM
ESP

<r²>	41.035
(<r²>)^1/2	6.406

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)