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	hartrees
Energy at 0K	-152.560312
Energy at 298.15K	-152.561415
HF Energy	-152.560312
Nuclear repulsion energy	58.488236

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	3229	3229	37.78	116.15	0.09	0.16
2	A₁	2256	2256	737.00	14.51	0.41	0.58
3	A₁	1406	1406	14.76	4.94	0.09	0.16
4	A₁	1181	1181	7.07	38.77	0.18	0.30
5	B₁	618	618	96.35	1.85	0.75	0.86
6	B₁	563	563	26.45	2.76	0.75	0.86
7	B₂	3341	3341	13.17	48.12	0.75	0.86
8	B₂	980	980	3.75	0.07	0.75	0.86
9	B₂	442	442	2.58	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.105
O3	0.000	1.265
H4	0.948	-1.739
H5	-0.948	-1.739

	C1	C2	O3	H4	H5
C1		1.3171	2.4778	1.0840	1.0840
C2	1.3171		1.1607	2.0726	2.0726
O3	2.4778	1.1607		3.1499	3.1499
H4	1.0840	2.0726	3.1499		1.8953
H5	1.0840	2.0726	3.1499	1.8953

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.042
C2	C1	H5	119.042		H4	C1	H5	121.917

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: M06-2X/aug-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	0.748
2	C	0.250
3	O	-0.313
4	H	-0.342
5	H	-0.342

	x	y	z	Total
	0.000	0.000	-1.513	1.513
CHELPG
AIM
ESP

<r²>	40.518
(<r²>)^1/2	6.365

All results from a given calculation for CH2CO (Ketene)

using model chemistry: M06-2X/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)