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	hartrees
Energy at 0K	-152.598473
Energy at 298.15K	-152.599528
HF Energy	-152.598473
Nuclear repulsion energy	58.264645

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	3209	3081	23.76	97.52	0.12	0.22
2	A₁	2240	2151	526.00	2.05	0.47	0.64
3	A₁	1435	1378	16.21	3.62	0.59	0.74
4	A₁	1180	1133	6.98	28.70	0.31	0.47
5	B₁	591	568	74.52	0.14	0.75	0.86
6	B₁	539	518	73.99	3.84	0.75	0.86
7	B₂	3297	3167	5.73	59.09	0.75	0.86
8	B₂	1003	963	8.33	0.03	0.75	0.86
9	B₂	441	423	2.93	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.214
C2	0.000	0.101
O3	0.000	1.273
H4	0.939	-1.752
H5	-0.939	-1.752

	C1	C2	O3	H4	H5
C1		1.3148	2.4863	1.0827	1.0827
C2	1.3148		1.1714	2.0778	2.0778
O3	2.4863	1.1714		3.1672	3.1672
H4	1.0827	2.0778	3.1672		1.8787
H5	1.0827	2.0778	3.1672	1.8787

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.824
C2	C1	H5	119.824		H4	C1	H5	120.353

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3LYP/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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	z	Total
	-1.498	1.498
CHELPG	-1.562	1.562
AIM	3.062	3.062
ESP	-1.536	1.536

Number	Element	Mulliken
1	C	-0.497
2	C	0.473
3	O	-0.374
4	H	0.199
5	H	0.199

<r²>	40.373
(<r²>)^1/2	6.354

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)