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	hartrees
Energy at 0K	-152.587821
Energy at 298.15K	-152.588825
HF Energy	-152.587821
Nuclear repulsion energy	57.759155

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	3108	3108	24.99	125.90	0.09	0.17
2	A₁	2126	2126	560.49	17.53	0.47	0.64
3	A₁	1352	1352	16.18	3.91	0.33	0.49
4	A₁	1125	1125	6.12	41.65	0.16	0.27
5	B₁	586	586	88.25	2.04	0.75	0.86
6	B₁	500	500	20.71	2.50	0.75	0.86
7	B₂	3208	3208	6.89	56.96	0.75	0.86
8	B₂	950	950	2.70	0.07	0.75	0.86
9	B₂	418	418	1.37	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.225
C2	0.000	0.102
O3	0.000	1.283
H4	0.949	-1.766
H5	-0.949	-1.766

	C1	C2	O3	H4	H5
C1		1.3271	2.5082	1.0925	1.0925
C2	1.3271		1.1811	2.0957	2.0957
O3	2.5082	1.1811		3.1939	3.1939
H4	1.0925	2.0957	3.1939		1.8978
H5	1.0925	2.0957	3.1939	1.8978

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.710
C2	C1	H5	119.710		H4	C1	H5	120.580

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: BLYP/daug-cc-pVDZ

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	0.556
2	C	1.403
3	O	-0.328
4	H	-0.816
5	H	-0.816

	x	y	z	Total
	0.000	0.000	-1.511	1.511
CHELPG
AIM
ESP

<r²>	41.391
(<r²>)^1/2	6.434

All results from a given calculation for CH2CO (Ketene)

using model chemistry: BLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₂CO (Ketene)