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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	-151.548965
Energy at 298.15K
HF Energy	-151.102583
Nuclear repulsion energy	51.963279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3465	3465	116.74
2	Σ	2068	2068	243.52
3	Σ	1290	1290	23.95
4	Π	541	541	0.17
4	Π	513	513	2.86
5	Π	255	255	30.05
5	Π	443i	443i	111.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.255
O3	0.000	0.000	1.216
H4	0.000	0.000	-2.329

	C1	C2	O3	H4
C1		1.2777	1.1939	2.3515
C2	1.2777		2.4716	1.0738
O3	1.1939	2.4716		3.5454
H4	2.3515	1.0738	3.5454

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

using model chemistry: CCSD=FULL/aug-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	-151.553519
Energy at 298.15K
HF Energy	-151.103360
Nuclear repulsion energy	51.803734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3320	3320	25.16
2	A'	2051	2051	398.92
3	A'	1220	1220	3.32
4	A'	600	600	131.07
5	A'	511	511	149.89
6	A"	490	490	1.90

Atom	x (Å)	y (Å)
C1	0.000	0.062
C2	1.090	-0.690
O3	-1.085	0.520
H4	2.135	-0.388

	C1	C2	O3	H4
C1		1.3247	1.1772	2.1814
C2	1.3247		2.4889	1.0873
O3	1.1772	2.4889		3.3445
H4	2.1814	1.0873	3.3445