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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	-151.560651
Energy at 298.15K
HF Energy	-151.101357
Nuclear repulsion energy	51.719556

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3438	3309
2	Σ	2062	1985
3	Σ	1268	1221
4	Π	543	522
4	Π	499	480
5	Π	198	191
5	Π	534i	514i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.262
O3	0.000	0.000	1.222
H4	0.000	0.000	-2.338

	C1	C2	O3	H4
C1		1.2844	1.1995	2.3608
C2	1.2844		2.4838	1.0765
O3	1.1995	2.4838		3.5603
H4	2.3608	1.0765	3.5603

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

using model chemistry: CCSD(T)/aug-cc-pVDZ

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	-151.566936
Energy at 298.15K
HF Energy	-151.101539
Nuclear repulsion energy	51.493554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3274	3152
2	A'	2043	1966
3	A'	1187	1143
4	A'	651	627
5	A'	513	493
6	A"	471	454

Atom	x (Å)	y (Å)
C1	0.000	0.069
C2	1.130	-0.645
O3	-1.116	0.464
H4	2.149	-0.253

	C1	C2	O3	H4
C1		1.3362	1.1837	2.1726
C2	1.3362		2.5043	1.0919
O3	1.1837	2.5043		3.3422
H4	2.1726	1.0919	3.3422