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	hartrees
Energy at 0K	-152.547460
Energy at 298.15K	-152.548577
HF Energy	-152.547460
Nuclear repulsion energy	58.788038

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	3234	3080	34.89	95.77	0.12	0.21
2	A₁	2292	2183	605.17	1.82	0.46	0.63
3	A₁	1421	1353	13.83	2.98	0.34	0.51
4	A₁	1192	1135	7.42	29.30	0.29	0.45
5	B₁	611	582	27.35	0.69	0.75	0.86
6	B₁	588	560	99.87	2.73	0.75	0.86
7	B₂	3340	3181	12.10	53.43	0.75	0.86
8	B₂	993	946	6.38	0.09	0.75	0.86
9	B₂	450	428	2.93	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.205
C2	0.000	0.103
O3	0.000	1.259
H4	0.941	-1.732
H5	-0.941	-1.732

	C1	C2	O3	H4	H5
C1		1.3075	2.4642	1.0783	1.0783
C2	1.3075		1.1567	2.0616	2.0616
O3	2.4642	1.1567		3.1356	3.1356
H4	1.0783	2.0616	3.1356		1.8814
H5	1.0783	2.0616	3.1356	1.8814

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.257
C2	C1	H5	119.257		H4	C1	H5	121.486

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: M06-2X/6-31G(2df,p)

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	-0.632
2	C	0.517
3	O	-0.248
4	H	0.182
5	H	0.182

	x	y	z	Total
	0.000	0.000	-1.408	1.408
CHELPG
AIM
ESP

<r²>	39.832
(<r²>)^1/2	6.311

All results from a given calculation for CH2CO (Ketene)

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)