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	hartrees
Energy at 0K	-152.450131
Energy at 298.15K	-152.451188
HF Energy	-152.450131
Nuclear repulsion energy	58.392352

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	3213	3090	34.00	104.89	0.13	0.22
2	A₁	2268	2182	593.26	1.78	0.64	0.78
3	A₁	1392	1339	13.79	3.34	0.18	0.31
4	A₁	1176	1131	10.87	28.71	0.32	0.49
5	B₁	588	565	13.61	1.16	0.75	0.86
6	B₁	535	515	124.69	3.12	0.75	0.86
7	B₂	3324	3198	14.48	58.41	0.75	0.86
8	B₂	971	934	7.92	0.11	0.75	0.86
9	B₂	440	424	1.94	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.103
O3	0.000	1.268
H4	0.949	-1.745
H5	-0.949	-1.745

	C1	C2	O3	H4	H5
C1		1.3155	2.4797	1.0884	1.0884
C2	1.3155		1.1642	2.0778	2.0778
O3	2.4797	1.1642		3.1586	3.1586
H4	1.0884	2.0778	3.1586		1.8980
H5	1.0884	2.0778	3.1586	1.8980

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.316
C2	C1	H5	119.316		H4	C1	H5	121.368

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: HSEh1PBE/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	-0.213
2	C	0.120
3	O	-0.105
4	H	0.099
5	H	0.099

	x	y	z	Total
	0.000	0.000	-1.301	1.301
CHELPG
AIM
ESP

<r²>	40.283
(<r²>)^1/2	6.347

All results from a given calculation for CH2CO (Ketene)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)