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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	²Π
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-151.151684
Energy at 298.15K	-151.151149
HF Energy	-151.151684
Nuclear repulsion energy	52.450726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3253	62.66
2	A'	2108	2085	244.00
3	A'	1267	1253	8.33
4	A'	546	540	2.99
5	A'	443	438	192.87
6	A"	487	482	2.54

Atom	x (Å)	y (Å)
C1	0.000	0.041
C2	1.048	-0.697
O3	-1.051	0.568
H4	2.124	-0.615

	C1	C2	O3	H4
C1		1.2814	1.1760	2.2228
C2	1.2814		2.4506	1.0793
O3	1.1760	2.4506		3.3883
H4	2.2228	1.0793	3.3883

All results from a given calculation for HCCO (ketenyl radical)

using model chemistry: LSDA/cc-pVTZ

States and conformations

Conformer 1 (C*V)

Conformer 2 (CS)

	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	0.208
2	C	-0.307
3	O	-0.097
4	H	0.195

	x	y	z	Total
	1.667	0.191	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	4.978	-1.608	0.000
y	-1.608	3.483	0.000
z	0.000	0.000	2.465

<r²>	36.263
(<r²>)^1/2	6.022