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	hartrees
Energy at 0K	-152.369816
Energy at 298.15K	-152.370941
HF Energy	-152.369816
Nuclear repulsion energy	57.922890

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	3239	3096	32.64	99.97	0.12	0.21
2	A₁	2200	2103	487.91	0.70	0.69	0.82
3	A₁	1448	1384	21.14	4.87	0.70	0.82
4	A₁	1180	1128	14.19	28.80	0.30	0.46
5	B₁	743	710	192.44	0.93	0.75	0.86
6	B₁	521	498	6.69	3.39	0.75	0.86
7	B₂	3336	3189	6.62	61.04	0.75	0.86
8	B₂	1030	985	11.84	0.02	0.75	0.86
9	B₂	436	416	1.70	0.01	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.217
C2	0.000	0.095
O3	0.000	1.283
H4	0.933	-1.764
H5	-0.933	-1.764

	C1	C2	O3	H4	H5
C1		1.3117	2.5000	1.0818	1.0818
C2	1.3117		1.1883	2.0796	2.0796
O3	2.5000	1.1883		3.1864	3.1864
H4	1.0818	2.0796	3.1864		1.8670
H5	1.0818	2.0796	3.1864	1.8670

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	120.352
C2	C1	H5	120.352		H4	C1	H5	119.296

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: PBE1PBE/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	-0.463
2	C	0.362
3	O	-0.349
4	H	0.225
5	H	0.225

	x	y	z	Total
	0.000	0.000	-1.914	1.914
CHELPG
AIM
ESP

<r²>	40.887
(<r²>)^1/2	6.394

All results from a given calculation for CH2CO (Ketene)

using model chemistry: PBE1PBE/6-31G

States and conformations

All results from a given calculation for CH₂CO (Ketene)