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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	-151.579723
Energy at 298.15K
HF Energy	-151.134474
Nuclear repulsion energy	52.466937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3503	3346	114.70
2	Σ	2088	1995	191.60
3	Σ	1305	1247	21.50
4	Π	544	519	0.93
4	Π	494	472	2.22
5	Π	236	226	38.18
5	Π	507i	484i	144.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.241
O3	0.000	0.000	1.205
H4	0.000	0.000	-2.302

	C1	C2	O3	H4
C1		1.2590	1.1877	2.3201
C2	1.2590		2.4467	1.0611
O3	1.1877	2.4467		3.5078
H4	2.3201	1.0611	3.5078

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

using model chemistry: QCISD/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	-151.582229
Energy at 298.15K
HF Energy	-151.132942
Nuclear repulsion energy	52.347707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3243	40.95
2	A'	2070	1977	306.34
3	A'	1261	1205	6.92
4	A'	542	518	4.28
5	A'	472	451	261.87
6	A"	486	464	3.48

Atom	x (Å)	y (Å)
C1	0.000	0.056
C2	1.117	-0.594
O3	-1.108	0.449
H4	2.162	-0.363

	C1	C2	O3	H4
C1		1.2924	1.1757	2.2022
C2	1.2924		2.4574	1.0700
O3	1.1757	2.4574		3.3693
H4	2.2022	1.0700	3.3693