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	hartrees
Energy at 0K	-152.565768
Energy at 298.15K	-152.566846
HF Energy	-152.565768
Nuclear repulsion energy	58.431881

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	3230	3074	32.75	107.78	0.13	0.24
2	A₁	2254	2145	676.69	14.84	0.56	0.72
3	A₁	1421	1353	18.21	5.12	0.13	0.24
4	A₁	1185	1127	7.43	35.83	0.24	0.38
5	B₁	608	579	132.02	2.56	0.75	0.86
6	B₁	546	520	33.85	3.73	0.75	0.86
7	B₂	3331	3170	12.58	52.48	0.75	0.86
8	B₂	993	945	10.41	0.23	0.75	0.86
9	B₂	441	420	2.23	0.02	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.211
C2	0.000	0.102
O3	0.000	1.268
H4	0.940	-1.744
H5	-0.940	-1.744

	C1	C2	O3	H4	H5
C1		1.3132	2.4796	1.0808	1.0808
C2	1.3132		1.1664	2.0717	2.0717
O3	2.4796	1.1664		3.1558	3.1558
H4	1.0808	2.0717	3.1558		1.8808
H5	1.0808	2.0717	3.1558	1.8808

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.534
C2	C1	H5	119.534		H4	C1	H5	120.932

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: mPW1PW91/6-31+G**

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	-0.287
2	C	0.275
3	O	-0.408
4	H	0.210
5	H	0.210

	x	y	z	Total
	0.000	0.000	-1.593	1.593
CHELPG
AIM
ESP

<r²>	40.531
(<r²>)^1/2	6.366

All results from a given calculation for CH2CO (Ketene)

using model chemistry: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for CH₂CO (Ketene)