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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	-151.089816
Energy at 298.15K
HF Energy	-151.089816
Nuclear repulsion energy	51.777759

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	3490	3370	83.39	45.58	0.22	0.36
2	Σ	2033	1963	65.14	0.16	0.75	0.86
3	Σ	1263	1220	18.70	26.08	0.29	0.44
4	Π	671	648	28.30	1.45	0.75	0.86
4	Π	600	579	6.06	3.30	0.75	0.86
5	Π	516	498	7.41	0.36	0.75	0.86
5	Π	376	364	162.80	3.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.005
C2	0.000	0.000	-1.253
O3	0.000	0.000	1.225
H4	0.000	0.000	-2.314

	C1	C2	O3	H4
C1		1.2580	1.2196	2.3196
C2	1.2580		2.4776	1.0617
O3	1.2196	2.4776		3.5393
H4	2.3196	1.0617	3.5393

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

using model chemistry: TPSSh/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'	3489	3369	83.35	45.58	0.22	0.36
2	A'	2033	1964	64.86	0.16	0.75	0.86
3	A'	1264	1220	18.74	26.09	0.29	0.44
4	A'	600	579	6.00	3.41	0.73	0.85
5	A'	379	366	162.79	10.70	0.43	0.60
6	A"	621	599	7.09	1.91	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	-0.005
C2	-0.009	1.253
O3	0.009	-1.225
H4	-0.015	2.314

	C1	C2	O3	H4
C1		1.2578	1.2197	2.3195
C2	1.2578		2.4775	1.0618
O3	1.2197	2.4775		3.5393
H4	2.3195	1.0618	3.5393

Number	Element	Mulliken
1	C	0.216
2	C	-0.085
3	O	-0.435
4	H	0.304

	x	y	z	Total
	0.000	0.000	-1.996	1.996
CHELPG
AIM
ESP

<r²>	36.860
(<r²>)^1/2	6.071

Number	Element	Mulliken
1	C	0.216
2	C	-0.085
3	O	-0.435
4	H	0.304