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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	-151.653990
Energy at 298.15K
HF Energy	-151.143070
Nuclear repulsion energy	52.829649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3485	3485	163.99
2	Σ	2276	2276	864.38
3	Σ	1375	1375	31.96
4	Π	600	600	0.22
4	Π	562	562	8.15
5	Π	433	433	26.33
5	Π	396i	396i	125.92

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.195
H4	0.000	0.000	-2.297

	C1	C2	O3	H4
C1		1.2623	1.1695	2.3226
C2	1.2623		2.4318	1.0602
O3	1.1695	2.4318		3.4921
H4	2.3226	1.0602	3.4921

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

using model chemistry: CCD/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	-151.657186
Energy at 298.15K
HF Energy	-151.142714
Nuclear repulsion energy	52.592127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3346	3346	47.35
2	A'	2229	2229	811.04
3	A'	1275	1275	0.84
4	A'	614	614	45.02
5	A'	522	522	242.73
6	A"	527	527	4.60

Atom	x (Å)	y (Å)
C1	0.000	0.052
C2	0.991	-0.796
O3	-0.999	0.638
H4	2.051	-0.637

	C1	C2	O3	H4
C1		1.3039	1.1588	2.1638
C2	1.3039		2.4531	1.0726
O3	1.1588	2.4531		3.3065
H4	2.1638	1.0726	3.3065