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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	-151.678713
Energy at 298.15K
HF Energy	-151.139170
Nuclear repulsion energy	52.294468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3468	3289
2	Σ	2087	1980
3	Σ	1279	1214
4	Π	562	533
4	Π	509	483
5	Π	381	361
5	Π	464i	440i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.209
H4	0.000	0.000	-2.309

	C1	C2	O3	H4
C1		1.2661	1.1899	2.3278
C2	1.2661		2.4560	1.0618
O3	1.1899	2.4560		3.5178
H4	2.3278	1.0618	3.5178

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

using model chemistry: QCISD(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	-151.682444
Energy at 298.15K
HF Energy	-151.138260
Nuclear repulsion energy	52.100682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3324	3153
2	A'	2059	1953
3	A'	1214	1152
4	A'	577	547
5	A'	520	493
6	A"	493	468

Atom	x (Å)	y (Å)
C1	0.000	0.060
C2	1.123	-0.611
O3	-1.111	0.449
H4	2.147	-0.287

	C1	C2	O3	H4
C1		1.3086	1.1767	2.1751
C2	1.3086		2.4726	1.0739
O3	1.1767	2.4726		3.3400
H4	2.1751	1.0739	3.3400