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	hartrees
Energy at 0K	-152.446397
Energy at 298.15K	-152.447447
HF Energy	-152.302732
Nuclear repulsion energy	58.161513

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	3242	3077	25.19	96.83	0.12	0.22
2	A₁	2226	2113	469.14	2.63	0.45	0.62
3	A₁	1447	1373	16.66	3.73	0.64	0.78
4	A₁	1175	1116	5.31	30.49	0.30	0.46
5	B₁	591	561	69.72	0.15	0.75	0.86
6	B₁	531	504	82.53	3.72	0.75	0.86
7	B₂	3337	3168	6.57	58.80	0.75	0.86
8	B₂	1014	962	7.97	0.03	0.75	0.86
9	B₂	440	418	2.87	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.217
C2	0.000	0.100
O3	0.000	1.275
H4	0.938	-1.752
H5	-0.938	-1.752

	C1	C2	O3	H4	H5
C1		1.3167	2.4920	1.0804	1.0804
C2	1.3167		1.1753	2.0763	2.0763
O3	2.4920	1.1753		3.1695	3.1695
H4	1.0804	2.0763	3.1695		1.8768
H5	1.0804	2.0763	3.1695	1.8768

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.705
C2	C1	H5	119.705		H4	C1	H5	120.590

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	-0.525
2	C	0.463
3	O	-0.356
4	H	0.209
5	H	0.209

	x	y	z	Total
	0.000	0.000	-1.448	1.448
CHELPG
AIM
ESP

<r²>	40.529
(<r²>)^1/2	6.366

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)