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	hartrees
Energy at 0K	-152.578600
Energy at 298.15K	-152.579674
HF Energy	-152.578600
Nuclear repulsion energy	58.643344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	3068	24.22
2	A₁	2254	2170	605.35
3	A₁	1414	1361	20.04
4	A₁	1178	1135	8.00
5	B₁	589	567	26.75
6	B₁	548	527	135.03
7	B₂	3280	3157	6.61
8	B₂	1000	962	10.43
9	B₂	447	430	1.96

Atom	y (Å)	z (Å)
C1	0.000	-1.206
C2	0.000	0.103
O3	0.000	1.263
H4	0.938	-1.744
H5	-0.938	-1.744

	C1	C2	O3	H4	H5
C1		1.3088	2.4689	1.0817	1.0817
C2	1.3088		1.1601	2.0718	2.0718
O3	2.4689	1.1601		3.1503	3.1503
H4	1.0817	2.0718	3.1503		1.8763
H5	1.0817	2.0718	3.1503	1.8763

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	O3	180.000		C2	C1	H4	119.851
C2	C1	H5	119.851		H4	C1	H5	120.297

All results from a given calculation for CH₂CO (Ketene)

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.634
2	C	0.317
3	O	-0.228
4	H	0.272
5	H	0.272

	x	y	z	Total
	0.000	0.000	-1.439	1.439
CHELPG
AIM
ESP

<r²>	40.148
(<r²>)^1/2	6.336

All results from a given calculation for CH2CO (Ketene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₂CO (Ketene)