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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	-151.520334
Energy at 298.15K
HF Energy	-151.095096
Nuclear repulsion energy	51.921927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3480	3339	120.67
2	Σ	2092	2007	181.21
3	Σ	1295	1243	20.47
4	Π	564	541	0.07
4	Π	517	496	4.38
5	Π	346	332	30.27
5	Π	422i	405i	124.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.256
O3	0.000	0.000	1.217
H4	0.000	0.000	-2.332

	C1	C2	O3	H4
C1		1.2785	1.1949	2.3537
C2	1.2785		2.4734	1.0752
O3	1.1949	2.4734		3.5486
H4	2.3537	1.0752	3.5486

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

using model chemistry: QCISD/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	-151.524597
Energy at 298.15K
HF Energy	-151.094782
Nuclear repulsion energy	51.744740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3333	3197	23.34
2	A'	2065	1981	309.54
3	A'	1221	1171	4.23
4	A'	596	572	138.46
5	A'	520	499	119.19
6	A"	490	470	3.71

Atom	x (Å)	y (Å)
C1	0.000	0.064
C2	1.104	-0.669
O3	-1.096	0.498
H4	2.146	-0.350

	C1	C2	O3	H4
C1		1.3251	1.1792	2.1856
C2	1.3251		2.4907	1.0895
O3	1.1792	2.4907		3.3516
H4	2.1856	1.0895	3.3516