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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	-151.508870
Energy at 298.15K
HF Energy	-151.096345
Nuclear repulsion energy	52.313837

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3498	3347	163.29
2	Σ	2283	2184	765.51
3	Σ	1391	1331	31.39
4	Π	604	578	0.46
4	Π	565	541	11.05
5	Π	405	388	29.27
5	Π	422i	403i	144.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
C2	0.000	0.000	-1.250
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.324

	C1	C2	O3	H4
C1		1.2786	1.1776	2.3529
C2	1.2786		2.4562	1.0743
O3	1.1776	2.4562		3.5306
H4	2.3529	1.0743	3.5306

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

using model chemistry: CCD/cc-pVDZ

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	-151.513762
Energy at 298.15K
HF Energy	-151.096042
Nuclear repulsion energy	52.024055

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3328	3184	28.59
2	A'	2239	2142	709.19
3	A'	1256	1202	0.84
4	A'	640	613	165.65
5	A'	574	549	76.69
6	A"	514	492	6.82

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.007	-0.807
O3	-1.014	0.633
H4	2.072	-0.570

	C1	C2	O3	H4
C1		1.3281	1.1657	2.1649
C2	1.3281		2.4821	1.0904
O3	1.1657	2.4821		3.3122
H4	2.1649	1.0904	3.3122