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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	-151.618019
Energy at 298.15K
HF Energy	-151.135685
Nuclear repulsion energy	52.942543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3544	3309	153.69
2	Σ	2268	2118	739.91
3	Σ	1405	1312	37.82
4	Π	585	546	0.02
4	Π	540	505	5.89
5	Π	336	314	39.16
5	Π	511i	477i	169.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
C2	0.000	0.000	-1.233
O3	0.000	0.000	1.193
H4	0.000	0.000	-2.291

	C1	C2	O3	H4
C1		1.2571	1.1689	2.3151
C2	1.2571		2.4260	1.0580
O3	1.1689	2.4260		3.4840
H4	2.3151	1.0580	3.4840

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

using model chemistry: MP3=FULL/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	-151.620783
Energy at 298.15K
HF Energy	-151.134188
Nuclear repulsion energy	52.776466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3413	3187	53.30
2	A'	2260	2110	765.70
3	A'	1335	1247	4.95
4	A'	602	562	11.82
5	A'	482	450	286.42
6	A"	522	488	4.84

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.009	-0.757
O3	-1.016	0.607
H4	2.070	-0.626

	C1	C2	O3	H4
C1		1.2928	1.1580	2.1777
C2	1.2928		2.4416	1.0685
O3	1.1580	2.4416		3.3228
H4	2.1777	1.0685	3.3228