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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	-151.496748
Energy at 298.15K
HF Energy	-151.080064
Nuclear repulsion energy	52.063929

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3500	3333	102.98
2	Σ	2114	2013	130.71
3	Σ	1306	1244	20.77
4	Π	548	522	0.00
4	Π	504	480	5.04
5	Π	307	292	36.02
5	Π	409i	390i	125.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
C2	0.000	0.000	-1.250
O3	0.000	0.000	1.215
H4	0.000	0.000	-2.317

	C1	C2	O3	H4
C1		1.2654	1.1999	2.3323
C2	1.2654		2.4652	1.0669
O3	1.1999	2.4652		3.5322
H4	2.3323	1.0669	3.5322

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

using model chemistry: QCISD/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	-151.499488
Energy at 298.15K
HF Energy	-151.078781
Nuclear repulsion energy	51.921472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3230	32.58
2	A'	2084	1984	231.97
3	A'	1260	1200	7.71
4	A'	534	508	43.90
5	A'	512	488	199.99
6	A"	478	455	5.19

Atom	x (Å)	y (Å)
C1	0.000	0.060
C2	1.160	-0.529
O3	-1.144	0.380
H4	2.192	-0.226

	C1	C2	O3	H4
C1		1.3006	1.1880	2.2105
C2	1.3006		2.4766	1.0755
O3	1.1880	2.4766		3.3906
H4	2.2105	1.0755	3.3906