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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	-151.748977
Energy at 298.15K
HF Energy	-151.138422
Nuclear repulsion energy	52.452919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3469	3469
2	Σ	2099	2099
3	Σ	1286	1286
4	Π	562	562
4	Π	520	520
5	Π	399	399
5	Π	395i	395i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.205
H4	0.000	0.000	-2.305

	C1	C2	O3	H4
C1		1.2636	1.1848	2.3255
C2	1.2636		2.4483	1.0619
O3	1.1848	2.4483		3.5102
H4	2.3255	1.0619	3.5102

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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	-151.752055
Energy at 298.15K
HF Energy	-151.137960
Nuclear repulsion energy	52.280564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3338	3338
2	A'	2077	2077
3	A'	1226	1226
4	A'	566	566
5	A'	512	512
6	A"	504	504

Atom	x (Å)	y (Å)
C1	0.000	0.056
C2	1.091	-0.655
O3	-1.085	0.499
H4	2.134	-0.400

	C1	C2	O3	H4
C1		1.3027	1.1723	2.1820
C2	1.3027		2.4639	1.0731
O3	1.1723	2.4639		3.3424
H4	2.1820	1.0731	3.3424