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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	-151.453137
Energy at 298.15K
HF Energy	-151.081618
Nuclear repulsion energy	52.572674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3574	3309	130.72
2	Σ	2236	2070	367.75
3	Σ	1399	1295	33.50
4	Π	591	547	0.76
4	Π	547	506	10.21
5	Π	369	341	35.74
5	Π	391i	362i	159.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.240
O3	0.000	0.000	1.202
H4	0.000	0.000	-2.301

	C1	C2	O3	H4
C1		1.2593	1.1827	2.3208
C2	1.2593		2.4420	1.0615
O3	1.1827	2.4420		3.5035
H4	2.3208	1.0615	3.5035

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

using model chemistry: CISD/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	-151.455074
Energy at 298.15K
HF Energy	-151.080842
Nuclear repulsion energy	52.453309

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3473	3215	53.96
2	A'	2241	2075	514.16
3	A'	1355	1255	4.21
4	A'	596	552	14.11
5	A'	449	416	306.58
6	A"	524	485	7.81

Atom	x (Å)	y (Å)
C1	0.000	0.048
C2	1.048	-0.707
O3	-1.050	0.567
H4	2.110	-0.583

	C1	C2	O3	H4
C1		1.2914	1.1714	2.2028
C2	1.2914		2.4545	1.0692
O3	1.1714	2.4545		3.3633
H4	2.2028	1.0692	3.3633