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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	-149.753717
Energy at 298.15K
HF Energy	-149.753717
Nuclear repulsion energy	51.041777

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	3704	3267	151.77	33.84	0.30	0.46
2	Σ	2031	1791	5.88	2.58	0.11	0.20
3	Σ	1250	1102	0.29	15.17	0.30	0.46
4	Π	545	480	8.09	0.27	0.75	0.86
4	Π	519	457	2.57	0.97	0.75	0.86
5	Π	432	381	0.61	0.80	0.75	0.86
5	Π	110	97	66.01	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	1.248
H4	0.000	0.000	-2.336

	C1	C2	O3	H4
C1		1.2444	1.2634	2.3207
C2	1.2444		2.5078	1.0762
O3	1.2634	2.5078		3.5841
H4	2.3207	1.0762	3.5841

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

using model chemistry: PBE1PBE/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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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'	3704	3267	151.75	33.85	0.30	0.46
2	A'	2030	1791	5.89	2.59	0.11	0.20
3	A'	1249	1102	0.29	15.17	0.30	0.46
4	A'	519	458	2.59	1.86	0.52	0.69
5	A'	112	99	65.98	26.82	0.34	0.51
6	A"	453	399	0.18	1.13	0.75	0.86

	C1	C2	O3	H4
C1		1.2445	1.2634	2.3208
C2	1.2445		2.5079	1.0763
O3	1.2634	2.5079		3.5842
H4	2.3208	1.0763	3.5842

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	-1.333	1.333
CHELPG
AIM
ESP

<r²>	36.431
(<r²>)^1/2	6.036

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