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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	-151.644015
Energy at 298.15K
HF Energy	-151.128551
Nuclear repulsion energy	52.453605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3496	3496
2	Σ	2080	2080
3	Σ	1292	1292
4	Π	565	565
4	Π	508	508
5	Π	463	463
5	Π	417i	417i

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	-2.304

	C1	C2	O3	H4
C1		1.2625	1.1857	2.3232
C2	1.2625		2.4482	1.0607
O3	1.1857	2.4482		3.5090
H4	2.3232	1.0607	3.5090

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

using model chemistry: ROMP2/6-311+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	-151.647366
Energy at 298.15K
HF Energy	-151.130118
Nuclear repulsion energy	52.263939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3370	3370
2	A'	2093	2093
3	A'	1232	1232
4	A'	575	575
5	A'	531	531
6	A"	494	494

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.102	-0.636
O3	-1.094	0.482
H4	2.140	-0.368

	C1	C2	O3	H4
C1		1.3006	1.1746	2.1813
C2	1.3006		2.4644	1.0715
O3	1.1746	2.4644		3.3439
H4	2.1813	1.0715	3.3439

Number	Element	Mulliken
1	C	0.704
2	C	-0.201
3	O	-0.769
4	H	0.266

<r²>	36.611
(<r²>)^1/2	6.051

Number	Element	Mulliken
1	C	0.874
2	C	-0.412
3	O	-0.685
4	H	0.222

<r²>	36.737
(<r²>)^1/2	6.061