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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	²Π
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-151.898860
Energy at 298.15K
HF Energy	-151.898860
Nuclear repulsion energy	51.455674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3492	3357	102.90	45.83	0.20	0.34
2	Σ	2013	1935	122.62	0.43	0.27	0.42
3	Σ	1233	1185	30.02	36.19	0.26	0.41
4	Π	532	512	3.53	1.00	0.75	0.86
4	Π	526	506	44.12	4.61	0.75	0.86
5	Π	483	464	0.99	0.36	0.75	0.86
5	Π	184	177	183.14	16.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.262
O3	0.000	0.000	1.232
H4	0.000	0.000	-2.328

	C1	C2	O3	H4
C1		1.2687	1.2254	2.3345
C2	1.2687		2.4941	1.0658
O3	1.2254	2.4941		3.5600
H4	2.3345	1.0658	3.5600

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

using model chemistry: B3LYP/SDD

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3490	3355	102.86	45.84	0.20	0.34
2	A'	2012	1934	121.98	0.44	0.25	0.40
3	A'	1232	1185	30.09	36.21	0.26	0.41
4	A'	533	512	3.67	15.95	0.35	0.52
5	A'	189	182	182.86	285.29	0.35	0.52
6	A"	524	504	36.07	92.52	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	-0.007
C2	0.075	1.260
O3	-0.073	-1.230
H4	0.136	2.324

	C1	C2	O3	H4
C1		1.2687	1.2257	2.3347
C2	1.2687		2.4944	1.0660
O3	1.2257	2.4944		3.5604
H4	2.3347	1.0660	3.5604

Number	Element	Mulliken
1	C	0.275
2	C	-0.432
3	O	-0.159
4	H	0.315

	x	y	z	Total
	0.000	0.000	-2.457	2.457
CHELPG
AIM
ESP

<r²>	37.424
(<r²>)^1/2	6.117

Number	Element	Mulliken
1	C	0.275
2	C	-0.431
3	O	-0.159
4	H	0.315