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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	-151.030182
Energy at 298.15K
HF Energy	-151.030182
Nuclear repulsion energy	52.121713

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	3513	3513	101.99	41.41	0.22	0.36
2	Σ	2080	2080	87.56	0.25	0.69	0.82
3	Σ	1306	1306	21.89	26.23	0.29	0.44
4	Π	706	706	34.77	1.30	0.75	0.86
4	Π	617	617	22.10	4.10	0.75	0.86
5	Π	535	535	4.48	0.46	0.75	0.86
5	Π	466	466	159.56	2.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.216
H4	0.000	0.000	-2.305

	C1	C2	O3	H4
C1		1.2518	1.2088	2.3128
C2	1.2518		2.4606	1.0610
O3	1.2088	2.4606		3.5216
H4	2.3128	1.0610	3.5216

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

using model chemistry: wB97X-D/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'	3513	3513	102.00	41.42	0.22	0.36
2	A'	2080	2080	87.63	0.25	0.69	0.82
3	A'	1305	1305	21.87	26.23	0.29	0.44
4	A'	617	617	22.09	4.14	0.74	0.85
5	A'	466	466	159.58	2.61	0.66	0.79
6	A"	669	669	16.75	1.81	0.75	0.86

	C1	C2	O3	H4
C1		1.2519	1.2089	2.3128
C2	1.2519		2.4608	1.0609
O3	1.2089	2.4608		3.5217
H4	2.3128	1.0609	3.5217

Number	Element	Mulliken
1	C	0.224
2	C	-0.101
3	O	-0.440
4	H	0.317

	x	y	z	Total
	0.000	0.000	-2.104	2.104
CHELPG
AIM
ESP

<r²>	36.528
(<r²>)^1/2	6.044

Number	Element	Mulliken
1	C	0.224
2	C	-0.101
3	O	-0.440
4	H	0.317