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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	-151.739366
Energy at 298.15K
HF Energy	-151.146198
Nuclear repulsion energy	52.451475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3475	3475
2	Σ	2085	2085
3	Σ	1289	1289
4	Π	555	555
4	Π	509	509
5	Π	442	442
5	Π	374i	374i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.205
H4	0.000	0.000	-2.303

	C1	C2	O3	H4
C1		1.2641	1.1848	2.3238
C2	1.2641		2.4489	1.0597
O3	1.1848	2.4489		3.5086
H4	2.3238	1.0597	3.5086

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

using model chemistry: CCSD(T)=FULL/Def2TZVPP

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	-151.742622
Energy at 298.15K
HF Energy	-151.145493
Nuclear repulsion energy	52.279386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3329	3329
2	A'	2082	2082
3	A'	1231	1231
4	A'	576	576
5	A'	523	523
6	A"	495	495

Atom	x (Å)	y (Å)
C1	0.000	0.057
C2	1.093	-0.655
O3	-1.086	0.497
H4	2.130	-0.384

	C1	C2	O3	H4
C1		1.3046	1.1716	2.1751
C2	1.3046		2.4648	1.0716
O3	1.1716	2.4648		3.3344
H4	2.1751	1.0716	3.3344