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	hartrees
Energy at 0K	-152.564241
Energy at 298.15K
HF Energy	-152.367973
Nuclear repulsion energy	58.626350

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	3211	3080	29.97	116.48	0.09	0.16
2	A₁	2200	2110	618.91	15.05	0.53	0.69
3	A₁	1421	1363	16.97	3.65	0.26	0.41
4	A₁	1166	1118	3.41	43.98	0.16	0.27
5	B₁	595	570	59.50	1.16	0.75	0.86
6	B₁	543	521	57.11	4.44	0.75	0.86
7	B₂	3302	3167	9.53	49.77	0.75	0.86
8	B₂	997	956	3.40	0.05	0.75	0.86
9	B₂	443	425	2.36	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.208
C2	0.000	0.101
O3	0.000	1.264
H4	0.937	-1.736
H5	-0.937	-1.736

	C1	C2	O3	H4	H5
C1		1.3099	2.4724	1.0753	1.0753
C2	1.3099		1.1626	2.0624	2.0624
O3	2.4724	1.1626		3.1427	3.1427
H4	1.0753	2.0624	3.1427		1.8744
H5	1.0753	2.0624	3.1427	1.8744

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.365
C2	C1	H5	119.365		H4	C1	H5	121.271

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

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	-0.636
2	C	0.265
3	O	-0.310
4	H	0.341
5	H	0.341

	x	y	z	Total
	0.000	0.000	-1.426	1.426
CHELPG
AIM
ESP

<r²>	40.410
(<r²>)^1/2	6.357

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)