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

	hartrees
Energy at 0K	-151.567098
Energy at 298.15K
HF Energy	-151.135495
Nuclear repulsion energy	52.857097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3522	3339	153.95
2	Σ	2276	2158	792.70
3	Σ	1396	1323	36.53
4	Π	580	550	0.03
4	Π	540	512	6.60
5	Π	293	277	39.73
5	Π	511i	484i	166.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
C2	0.000	0.000	-1.235
O3	0.000	0.000	1.195
H4	0.000	0.000	-2.295

	C1	C2	O3	H4
C1		1.2594	1.1706	2.3194
C2	1.2594		2.4299	1.0601
O3	1.1706	2.4299		3.4900
H4	2.3194	1.0601	3.4900

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

using model chemistry: CCD/TZVP

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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	hartrees
Energy at 0K	-151.569906
Energy at 298.15K
HF Energy	-151.133879
Nuclear repulsion energy	52.673675

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3390	3214	51.49
2	A'	2271	2153	850.09
3	A'	1321	1253	4.84
4	A'	600	568	12.85
5	A'	476	451	302.07
6	A"	518	491	6.52

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	1.014	-0.755
O3	-1.020	0.604
H4	2.075	-0.610

	C1	C2	O3	H4
C1		1.2964	1.1598	2.1780
C2	1.2964		2.4467	1.0708
O3	1.1598	2.4467		3.3246
H4	2.1780	1.0708	3.3246