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	hartrees
Energy at 0K	-152.615130
Energy at 298.15K	-152.616221
HF Energy	-152.615130
Nuclear repulsion energy	58.858746

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	3204	3204	33.15	105.68	0.09	0.17
2	A₁	2256	2256	690.27	14.23	0.51	0.68
3	A₁	1411	1411	18.45	4.43	0.11	0.20
4	A₁	1182	1182	5.50	37.61	0.17	0.30
5	B₁	596	596	44.90	0.63	0.75	0.86
6	B₁	561	561	77.36	4.59	0.75	0.86
7	B₂	3302	3302	10.33	47.42	0.75	0.86
8	B₂	986	986	4.85	0.09	0.75	0.86
9	B₂	447	447	2.29	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.203
C2	0.000	0.103
O3	0.000	1.258
H4	0.938	-1.733
H5	-0.938	-1.733

	C1	C2	O3	H4	H5
C1		1.3059	2.4608	1.0777	1.0777
C2	1.3059		1.1549	2.0616	2.0616
O3	2.4608	1.1549		3.1344	3.1344
H4	1.0777	2.0616	3.1344		1.8770
H5	1.0777	2.0616	3.1344	1.8770

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.444
C2	C1	H5	119.444		H4	C1	H5	121.112

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.359
2	C	0.680
3	O	-0.636
4	H	0.157
5	H	0.157

	x	y	z	Total
	0.000	0.000	-1.501	1.501
CHELPG
AIM
ESP

<r²>	40.049
(<r²>)^1/2	6.328

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)