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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	-150.923994
Energy at 298.15K
HF Energy	-150.923994
Nuclear repulsion energy	52.058446

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	3518	3388	94.60	42.54	0.21	0.35
2	Σ	2074	1998	74.02	0.33	0.65	0.79
3	Σ	1297	1250	19.96	26.26	0.28	0.44
4	Π	698	672	31.04	1.34	0.75	0.86
4	Π	618	596	19.17	4.00	0.75	0.86
5	Π	526	507	5.84	0.37	0.75	0.86
5	Π	451	434	154.95	2.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.246
O3	0.000	0.000	1.218
H4	0.000	0.000	-2.307

	C1	C2	O3	H4
C1		1.2534	1.2105	2.3141
C2	1.2534		2.4639	1.0607
O3	1.2105	2.4639		3.5246
H4	2.3141	1.0607	3.5246

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

using model chemistry: HSEh1PBE/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'	3517	3388	94.54	42.54	0.21	0.35
2	A'	2074	1998	73.61	0.33	0.65	0.79
3	A'	1297	1250	20.01	26.28	0.28	0.44
4	A'	618	596	19.20	4.04	0.75	0.85
5	A'	451	435	154.83	2.66	0.66	0.80
6	A"	601	579	2.78	1.45	0.75	0.86

	C1	C2	O3	H4
C1		1.2532	1.2106	2.3140
C2	1.2532		2.4639	1.0607
O3	1.2106	2.4639		3.5246
H4	2.3140	1.0607	3.5246

Number	Element	Mulliken
1	C	0.216
2	C	-0.086
3	O	-0.438
4	H	0.308

	x	y	z	Total
	0.000	0.000	-2.032	2.032
CHELPG
AIM
ESP

<r²>	36.602
(<r²>)^1/2	6.050

Number	Element	Mulliken
1	C	0.216
2	C	-0.086
3	O	-0.438
4	H	0.308