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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	-150.227498
Energy at 298.15K
HF Energy	-150.227498
Nuclear repulsion energy	52.924115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3667	3326	150.89
2	Σ	2244	2036	388.55
3	Σ	1397	1267	29.47
4	Π	666	604	34.82
4	Π	663	602	30.50
5	Π	511	464	217.72
5	Π	495	449	26.69

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.231
O3	0.000	0.000	1.195
H4	0.000	0.000	-2.280

	C1	C2	O3	H4
C1		1.2487	1.1776	2.2971
C2	1.2487		2.4263	1.0484
O3	1.1776	2.4263		3.4747
H4	2.2971	1.0484	3.4747

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

using model chemistry: ROHF/3-21G

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3668	3327	150.86
2	Σ	2244	2035	388.66
3	Σ	1397	1267	29.45
4	Π	666	604	34.73
4	Π	664	602	30.67
5	Π	510	462	217.56
5	Π	494	448	26.78

	C1	C2	O3	H4
C1		1.2487	1.1776	2.2970
C2	1.2487		2.4264	1.0483
O3	1.1776	2.4264		3.4747
H4	2.2970	1.0483	3.4747

Number	Element	Mulliken
1	C	0.358
2	C	-0.164
3	O	-0.558
4	H	0.364

	x	y	z	Total
	0.000	0.000	-2.512	2.512
CHELPG
AIM
ESP

<r²>	36.152
(<r²>)^1/2	6.013

Number	Element	Mulliken
1	C	0.358
2	C	-0.164
3	O	-0.558
4	H	0.364