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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	-151.742218
Energy at 298.15K
HF Energy	-151.142371
Nuclear repulsion energy	52.559019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3427	3427
2	Σ	2112	2112
3	Σ	1298	1298
4	Π	566	566
4	Π	519	519
5	Π	438	438
5	Π	385i	385i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.241
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.301

	C1	C2	O3	H4
C1		1.2620	1.1816	2.3216
C2	1.2620		2.4437	1.0596
O3	1.1816	2.4437		3.5033
H4	2.3216	1.0596	3.5033

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

using model chemistry: CCSD(T)=FULL/daug-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	-151.745032
Energy at 298.15K
HF Energy	-151.141882
Nuclear repulsion energy	52.393175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3334	3334
2	A'	2097	2097
3	A'	1239	1239
4	A'	562	562
5	A'	479	479
6	A"	499	499

Atom	x (Å)	y (Å)
C1	0.000	0.058
C2	1.098	-0.639
O3	-1.090	0.483
H4	2.134	-0.378

	C1	C2	O3	H4
C1		1.2998	1.1700	2.1783
C2	1.2998		2.4584	1.0692
O3	1.1700	2.4584		3.3373
H4	2.1783	1.0692	3.3373