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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	-151.517798
Energy at 298.15K
HF Energy	-151.095377
Nuclear repulsion energy	51.985060

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3481	3298	120.33
2	Σ	2084	1974	186.30
3	Σ	1303	1235	22.79
4	Π	567	537	0.02
4	Π	517	490	4.93
5	Π	359	340	29.09
5	Π	409i	388i	124.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.255
O3	0.000	0.000	1.216
H4	0.000	0.000	-2.330

	C1	C2	O3	H4
C1		1.2772	1.1931	2.3524
C2	1.2772		2.4703	1.0752
O3	1.1931	2.4703		3.5455
H4	2.3524	1.0752	3.5455

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

using model chemistry: CCSD/cc-pVDZ

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	-151.521767
Energy at 298.15K
HF Energy	-151.095262
Nuclear repulsion energy	51.833639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3338	3162	25.51
2	A'	2071	1962	328.02
3	A'	1235	1170	3.60
4	A'	590	559	114.49
5	A'	520	493	148.65
6	A"	493	467	3.54

Atom	x (Å)	y (Å)
C1	0.000	0.063
C2	1.092	-0.684
O3	-1.087	0.514
H4	2.140	-0.389

	C1	C2	O3	H4
C1		1.3229	1.1767	2.1874
C2	1.3229		2.4864	1.0890
O3	1.1767	2.4864		3.3508
H4	2.1874	1.0890	3.3508