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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	-151.595201
Energy at 298.15K
HF Energy	-151.141411
Nuclear repulsion energy	53.102640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3567	3305	160.65
2	Σ	2275	2108	663.05
3	Σ	1397	1294	28.54
4	Π	620	574	0.15
4	Π	577	535	11.75
5	Π	430	398	28.65
5	Π	353i	327i	143.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
C2	0.000	0.000	-1.230
O3	0.000	0.000	1.189
H4	0.000	0.000	-2.284

	C1	C2	O3	H4
C1		1.2553	1.1640	2.3094
C2	1.2553		2.4193	1.0541
O3	1.1640	2.4193		3.4734
H4	2.3094	1.0541	3.4734

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

using model chemistry: CID/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	-151.597381
Energy at 298.15K
HF Energy	-151.141349
Nuclear repulsion energy	52.916866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3438	3186	58.63
2	A'	2257	2091	730.25
3	A'	1313	1216	1.01
4	A'	623	578	24.88
5	A'	475	440	297.25
6	A"	545	505	9.09

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	0.928	-0.853
O3	-0.945	0.707
H4	1.992	-0.817

	C1	C2	O3	H4
C1		1.2926	1.1528	2.1711
C2	1.2926		2.4376	1.0646
O3	1.1528	2.4376		3.3087
H4	2.1711	1.0646	3.3087