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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	-151.688814
Energy at 298.15K
HF Energy	-151.140831
Nuclear repulsion energy	52.269744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3451	3337
2	Σ	2080	2011
3	Σ	1282	1239
4	Π	551	533
4	Π	503	486
5	Π	377	365
5	Π	441i	426i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.210
H4	0.000	0.000	-2.310

	C1	C2	O3	H4
C1		1.2667	1.1904	2.3293
C2	1.2667		2.4571	1.0626
O3	1.1904	2.4571		3.5197
H4	2.3293	1.0626	3.5197

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

using model chemistry: QCISD(T)/aug-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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	hartrees
Energy at 0K	-151.692633
Energy at 298.15K
HF Energy	-151.140044
Nuclear repulsion energy	52.076959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3312	3202
2	A'	2049	1981
3	A'	1210	1170
4	A'	577	558
5	A'	518	501
6	A"	490	474

Atom	x (Å)	y (Å)
C1	0.000	0.060
C2	1.122	-0.615
O3	-1.110	0.452
H4	2.146	-0.288

	C1	C2	O3	H4
C1		1.3096	1.1770	2.1743
C2	1.3096		2.4739	1.0751
O3	1.1770	2.4739		3.3391
H4	2.1743	1.0751	3.3391