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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	-151.596575
Energy at 298.15K
HF Energy	-151.133917
Nuclear repulsion energy	52.330016

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3484	3353
2	Σ	2084	2006
3	Σ	1295	1246
4	Π	533	513
4	Π	487	469
5	Π	218	210
5	Π	549i	529i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.209
H4	0.000	0.000	-2.308

	C1	C2	O3	H4
C1		1.2635	1.1901	2.3263
C2	1.2635		2.4536	1.0628
O3	1.1901	2.4536		3.5164
H4	2.3263	1.0628	3.5164

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

using model chemistry: CCSD(T)/TZVP

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	-151.600188
Energy at 298.15K
HF Energy	-151.131776
Nuclear repulsion energy	52.166728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3353	3227
2	A'	2079	2001
3	A'	1243	1197
4	A'	542	521
5	A'	515	496
6	A"	480	462

Atom	x (Å)	y (Å)
C1	0.000	0.062
C2	1.134	-0.580
O3	-1.121	0.422
H4	2.161	-0.268

	C1	C2	O3	H4
C1		1.3030	1.1771	2.1860
C2	1.3030		2.4673	1.0736
O3	1.1771	2.4673		3.3533
H4	2.1860	1.0736	3.3533