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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	-149.766362
Energy at 298.15K
HF Energy	-149.766362
Nuclear repulsion energy	51.026284

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	3702	3269	149.85	34.13	0.29	0.46
2	Σ	2027	1790	5.88	2.55	0.11	0.20
3	Σ	1248	1102	0.27	15.23	0.30	0.46
4	Π	542	478	7.96	0.28	0.75	0.86
4	Π	518	457	2.47	0.97	0.75	0.86
5	Π	432	381	0.63	0.79	0.75	0.86
5	Π	95	84	65.92	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.015
C2	0.000	0.000	-1.260
O3	0.000	0.000	1.249
H4	0.000	0.000	-2.336

	C1	C2	O3	H4
C1		1.2448	1.2638	2.3211
C2	1.2448		2.5086	1.0763
O3	1.2638	2.5086		3.5849
H4	2.3211	1.0763	3.5849

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

using model chemistry: HSEh1PBE/STO-3G

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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	C1	C2	O3	H4
C1		1.2449	1.2638	2.3213
C2	1.2449		2.5088	1.0764
O3	1.2638	2.5088		3.5851
H4	2.3213	1.0764	3.5851

Number	Element	Mulliken
1	C	0.075
2	C	-0.119
3	O	-0.090
4	H	0.134

	x	y	z	Total
	0.000	0.000	-1.329	1.329
CHELPG
AIM
ESP

<r²>	36.449
(<r²>)^1/2	6.037

Number	Element	Mulliken
1	C	0.075
2	C	-0.119
3	O	-0.090
4	H	0.134