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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	-151.741377
Energy at 298.15K
HF Energy	-151.146441
Nuclear repulsion energy	52.560397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3494	3494
2	Σ	2334	2334
3	Σ	1338	1338
4	Π	585	585
4	Π	559	559
5	Π	464	464
5	Π	435i	435i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.201
H4	0.000	0.000	-2.303

	C1	C2	O3	H4
C1		1.2708	1.1751	2.3297
C2	1.2708		2.4460	1.0589
O3	1.1751	2.4460		3.5048
H4	2.3297	1.0589	3.5048

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

using model chemistry: MP4=FULL/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	-151.746808
Energy at 298.15K
HF Energy	-151.144749
Nuclear repulsion energy	52.152882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3295	3295
2	A'	2265	2265
3	A'	1211	1211
4	A'	663	663
5	A'	574	574
6	A"	511	511

Atom	x (Å)	y (Å)
C1	0.000	0.056
C2	1.052	-0.741
O3	-1.049	0.569
H4	2.085	-0.443

	C1	C2	O3	H4
C1		1.3195	1.1685	2.1434
C2	1.3195		2.4764	1.0751
O3	1.1685	2.4764		3.2936
H4	2.1434	1.0751	3.2936