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	hartrees
Energy at 0K	-151.785267
Energy at 298.15K	-151.786264
HF Energy	-151.785267
Nuclear repulsion energy	58.199690

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	3136	3090	45.69	120.05	0.12	0.21
2	A₁	2231	2198	567.61	15.10	0.60	0.75
3	A₁	1354	1333	19.20	6.07	0.05	0.10
4	A₁	1150	1133	13.92	34.82	0.27	0.43
5	B₁	557	549	102.99	0.99	0.75	0.86
6	B₁	531	523	61.80	3.71	0.75	0.86
7	B₂	3232	3184	22.81	57.63	0.75	0.86
8	B₂	931	917	12.28	0.28	0.75	0.86
9	B₂	419	413	0.59	0.04	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.212
C2	0.000	0.100
O3	0.000	1.273
H4	0.947	-1.756
H5	-0.947	-1.756

	C1	C2	O3	H4	H5
C1		1.3120	2.4854	1.0917	1.0917
C2	1.3120		1.1734	2.0832	2.0832
O3	2.4854	1.1734		3.1735	3.1735
H4	1.0917	2.0832	3.1735		1.8934
H5	1.0917	2.0832	3.1735	1.8934

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.866
C2	C1	H5	119.866		H4	C1	H5	120.269

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: SVWN/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	-0.301
2	C	0.235
3	O	-0.366
4	H	0.216
5	H	0.216

	x	y	z	Total
	0.000	0.000	-1.634	1.634
CHELPG
AIM
ESP

<r²>	40.774
(<r²>)^1/2	6.385

All results from a given calculation for CH2CO (Ketene)

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

States and conformations

All results from a given calculation for CH₂CO (Ketene)