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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	-151.512939
Energy at 298.15K
HF Energy	-151.087417
Nuclear repulsion energy	52.027191

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3518	3326	115.43
2	Σ	2090	1976	195.20
3	Σ	1298	1227	23.29
4	Π	520	492	1.33
4	Π	488	461	1.79
5	Π	229	216	43.55
5	Π	480i	454i	152.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
C2	0.000	0.000	-1.252
O3	0.000	0.000	1.216
H4	0.000	0.000	-2.315

	C1	C2	O3	H4
C1		1.2677	1.2004	2.3305
C2	1.2677		2.4681	1.0629
O3	1.2004	2.4681		3.5310
H4	2.3305	1.0629	3.5310

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

using model chemistry: QCISD/6-31+G**

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	-151.516194
Energy at 298.15K
HF Energy	-151.085952
Nuclear repulsion energy	51.886823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3223	33.54
2	A'	2061	1949	320.31
3	A'	1247	1179	6.51
4	A'	521	493	47.76
5	A'	515	487	220.35
6	A"	468	443	2.02

Atom	x (Å)	y (Å)
C1	0.000	0.065
C2	1.168	-0.521
O3	-1.149	0.364
H4	2.183	-0.177

	C1	C2	O3	H4
C1		1.3062	1.1871	2.1966
C2	1.3062		2.4796	1.0720
O3	1.1871	2.4796		3.3756
H4	2.1966	1.0720	3.3756