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	hartrees
Energy at 0K	-152.597021
Energy at 298.15K	-152.598097
HF Energy	-152.597021
Nuclear repulsion energy	58.762846

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	3186	3050	32.25	106.80	0.09	0.17
2	A₁	2240	2144	666.56	13.62	0.53	0.69
3	A₁	1403	1343	18.50	4.25	0.13	0.22
4	A₁	1174	1124	5.57	37.50	0.18	0.30
5	B₁	590	565	43.22	0.57	0.75	0.86
6	B₁	552	528	77.33	4.47	0.75	0.86
7	B₂	3283	3143	10.09	48.40	0.75	0.86
8	B₂	981	939	4.74	0.09	0.75	0.86
9	B₂	444	425	2.08	0.00	0.75	0.86

Atom	y (Å)	z (Å)
C1	0.000	-1.204
C2	0.000	0.103
O3	0.000	1.260
H4	0.939	-1.736
H5	-0.939	-1.736

	C1	C2	O3	H4	H5
C1		1.3072	2.4647	1.0791	1.0791
C2	1.3072		1.1574	2.0648	2.0648
O3	2.4647	1.1574		3.1400	3.1400
H4	1.0791	2.0648	3.1400		1.8779
H5	1.0791	2.0648	3.1400	1.8779

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.521
C2	C1	H5	119.521		H4	C1	H5	120.958

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3PW91/6-311+G(3df,2p)

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	-0.371
2	C	0.649
3	O	-0.615
4	H	0.168
5	H	0.168

	x	y	z	Total
	0.000	0.000	-1.502	1.502
CHELPG
AIM
ESP

<r²>	40.134
(<r²>)^1/2	6.335

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3PW91/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₂CO (Ketene)