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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	-150.914311
Energy at 298.15K
HF Energy	-150.914311
Nuclear repulsion energy	51.538144

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	3432	3401	86.42	43.81	0.22	0.35
2	Σ	2041	2023	68.48	0.09	0.18	0.30
3	Σ	1248	1236	16.25	24.58	0.28	0.44
4	Π	676	670	26.51	1.30	0.75	0.86
4	Π	593	588	8.25	3.49	0.75	0.86
5	Π	506	501	6.84	0.48	0.75	0.86
5	Π	362	359	149.75	2.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.259
O3	0.000	0.000	1.230
H4	0.000	0.000	-2.327

	C1	C2	O3	H4
C1		1.2655	1.2236	2.3339
C2	1.2655		2.4892	1.0684
O3	1.2236	2.4892		3.5575
H4	2.3339	1.0684	3.5575

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

using model chemistry: PBEPBEultrafine/3-21G

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'	3431	3400	86.40	43.81	0.22	0.35
2	A'	2042	2023	68.30	0.09	0.17	0.29
3	A'	1248	1237	16.29	24.58	0.28	0.44
4	A'	593	588	8.21	4.10	0.67	0.80
5	A'	364	361	149.75	26.37	0.36	0.53
6	A"	674	668	29.69	7.33	0.75	0.86

	C1	C2	O3	H4
C1		1.2653	1.2237	2.3338
C2	1.2653		2.4890	1.0685
O3	1.2237	2.4890		3.5575
H4	2.3338	1.0685	3.5575

Number	Element	Mulliken
1	C	0.195
2	C	-0.067
3	O	-0.405
4	H	0.277

	x	y	z	Total
	0.000	0.000	-1.881	1.881
CHELPG
AIM
ESP

<r²>	37.084
(<r²>)^1/2	6.090

Number	Element	Mulliken
1	C	0.195
2	C	-0.067
3	O	-0.405
4	H	0.277