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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	-151.664973
Energy at 298.15K
HF Energy	-151.142186
Nuclear repulsion energy	52.505136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3469	3469	120.48
2	Σ	2094	2094	241.49
3	Σ	1304	1304	20.88
4	Π	568	568	1.32
4	Π	517	517	3.52
5	Π	394	394	27.45
5	Π	385i	385i	111.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.303

	C1	C2	O3	H4
C1		1.2614	1.1842	2.3224
C2	1.2614		2.4456	1.0611
O3	1.1842	2.4456		3.5066
H4	2.3224	1.0611	3.5066

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

using model chemistry: QCISD/daug-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	-151.667697
Energy at 298.15K
HF Energy	-151.141773
Nuclear repulsion energy	52.346629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3350	38.92
2	A'	2076	2076	368.30
3	A'	1244	1244	4.17
4	A'	576	576	22.84
5	A'	486	486	246.98
6	A"	502	502	2.64

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.083	-0.665
O3	-1.078	0.511
H4	2.128	-0.428

	C1	C2	O3	H4
C1		1.3005	1.1710	2.1822
C2	1.3005		2.4608	1.0718
O3	1.1710	2.4608		3.3411
H4	2.1822	1.0718	3.3411