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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	-151.739427
Energy at 298.15K
HF Energy	-151.141757
Nuclear repulsion energy	52.500295

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3466	3466
2	Σ	2087	2087
3	Σ	1280	1280
4	Π	560	560
4	Π	521	521
5	Π	431	431
5	Π	361i	361i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.204
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2619	1.1849	2.3181
C2	1.2619		2.4468	1.0562
O3	1.1849	2.4468		3.5030
H4	2.3181	1.0562	3.5030

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.742523
Energy at 298.15K
HF Energy	-151.141225
Nuclear repulsion energy	52.332086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3356	3356
2	A'	2073	2073
3	A'	1232	1232
4	A'	562	562
5	A'	514	514
6	A"	503	503

Atom	x (Å)	y (Å)
C1	0.000	0.056
C2	1.108	-0.625
O3	-1.098	0.469
H4	2.136	-0.341

	C1	C2	O3	H4
C1		1.3004	1.1727	2.1730
C2	1.3004		2.4618	1.0674
O3	1.1727	2.4618		3.3340
H4	2.1730	1.0674	3.3340