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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	-151.493999
Energy at 298.15K
HF Energy	-151.080293
Nuclear repulsion energy	52.120817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3501	3306	102.33
2	Σ	2102	1985	129.97
3	Σ	1312	1239	23.24
4	Π	549	519	0.00
4	Π	504	476	4.82
5	Π	318	300	35.87
5	Π	434i	410i	136.99

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.214
H4	0.000	0.000	-2.315

	C1	C2	O3	H4
C1		1.2638	1.1986	2.3306
C2	1.2638		2.4623	1.0669
O3	1.1986	2.4623		3.5292
H4	2.3306	1.0669	3.5292

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

using model chemistry: CCSD/6-31G*

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	-151.496428
Energy at 298.15K
HF Energy	-151.079240
Nuclear repulsion energy	52.008052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3401	3211	36.31
2	A'	2078	1962	238.30
3	A'	1276	1205	7.95
4	A'	539	509	20.23
5	A'	493	466	228.94
6	A"	484	457	3.72

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.152	-0.539
O3	-1.138	0.394
H4	2.191	-0.266

	C1	C2	O3	H4
C1		1.2971	1.1863	2.2149
C2	1.2971		2.4722	1.0748
O3	1.1863	2.4722		3.3936
H4	2.2149	1.0748	3.3936