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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	-151.677300
Energy at 298.15K
HF Energy	-151.139396
Nuclear repulsion energy	52.346734

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3468	3381
2	Σ	2090	2037
3	Σ	1290	1257
4	Π	560	546
4	Π	514	501
5	Π	387	377
5	Π	428i	418i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.246
O3	0.000	0.000	1.208
H4	0.000	0.000	-2.307

	C1	C2	O3	H4
C1		1.2656	1.1880	2.3273
C2	1.2656		2.4535	1.0617
O3	1.1880	2.4535		3.5153
H4	2.3273	1.0617	3.5153

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

using model chemistry: CCSD(T)/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	-151.681002
Energy at 298.15K
HF Energy	-151.138563
Nuclear repulsion energy	52.153021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3324	3241
2	A'	2080	2027
3	A'	1225	1194
4	A'	579	565
5	A'	524	511
6	A"	493	481

Atom	x (Å)	y (Å)
C1	0.000	0.059
C2	1.111	-0.631
O3	-1.101	0.469
H4	2.140	-0.323

	C1	C2	O3	H4
C1		1.3081	1.1747	2.1740
C2	1.3081		2.4705	1.0739
O3	1.1747	2.4705		3.3364
H4	2.1740	1.0739	3.3364