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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	²Π
1	2	yes	CS	²A^"

	hartrees
Energy at 0K	-151.582340
Energy at 298.15K
HF Energy	-151.100613
Nuclear repulsion energy	52.850046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3538	3351	166.87
2	Σ	2319	2196	665.93
3	Σ	1393	1319	34.69
4	Π	616	584	0.67
4	Π	583	553	14.75
5	Π	448	424	28.21
5	Π	420i	398i	139.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.025
C2	0.000	0.000	-1.235
O3	0.000	0.000	1.195
H4	0.000	0.000	-2.295

	C1	C2	O3	H4
C1		1.2600	1.1704	2.3196
C2	1.2600		2.4305	1.0596
O3	1.1704	2.4305		3.4901
H4	2.3196	1.0596	3.4901

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

using model chemistry: CCD/6-31G(2df,p)

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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	hartrees
Energy at 0K	-151.585169
Energy at 298.15K
HF Energy	-151.100116
Nuclear repulsion energy	52.614500

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3396	3217	52.23
2	A'	2273	2153	676.99
3	A'	1300	1232	1.95
4	A'	620	587	26.42
5	A'	513	486	254.79
6	A"	545	517	9.14

Atom	x (Å)	y (Å)
C1	0.000	0.048
C2	0.975	-0.811
O3	-0.986	0.659
H4	2.041	-0.694

	C1	C2	O3	H4
C1		1.2993	1.1603	2.1715
C2	1.2993		2.4511	1.0725
O3	1.1603	2.4511		3.3157
H4	2.1715	1.0725	3.3157