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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	-151.681612
Energy at 298.15K
HF Energy	-151.145811
Nuclear repulsion energy	52.356149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3467	3467
2	Σ	2085	2085
3	Σ	1286	1286
4	Π	555	555
4	Π	507	507
5	Π	403	403
5	Π	411i	411i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.246
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.308

	C1	C2	O3	H4
C1		1.2663	1.1869	2.3287
C2	1.2663		2.4532	1.0624
O3	1.1869	2.4532		3.5156
H4	2.3287	1.0624	3.5156

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

using model chemistry: CCSD(T)/Def2TZVPP

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	-151.685251
Energy at 298.15K
HF Energy	-151.145013
Nuclear repulsion energy	52.179080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3324	3324
2	A'	2078	2078
3	A'	1226	1226
4	A'	579	579
5	A'	523	523
6	A"	493	493

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.101	-0.647
O3	-1.093	0.486
H4	2.135	-0.356

	C1	C2	O3	H4
C1		1.3080	1.1736	2.1752
C2	1.3080		2.4695	1.0742
O3	1.1736	2.4695		3.3363
H4	2.1752	1.0742	3.3363