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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	-151.502840
Energy at 298.15K
HF Energy	-151.084814
Nuclear repulsion energy	51.877660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3514	3514
2	Σ	2087	2087
3	Σ	1291	1291
4	Π	621	621
4	Π	565	565
5	Π	294	294
5	Π	459i	459i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.258
O3	0.000	0.000	1.218
H4	0.000	0.000	-2.331

	C1	C2	O3	H4
C1		1.2799	1.1963	2.3528
C2	1.2799		2.4762	1.0729
O3	1.1963	2.4762		3.5491
H4	2.3528	1.0729	3.5491

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

using model chemistry: ROMP2/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	-151.507856
Energy at 298.15K
HF Energy	-151.086882
Nuclear repulsion energy	51.662660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3362	3362
2	A'	2094	2094
3	A'	1218	1218
4	A'	616	616
5	A'	534	534
6	A"	488	488

Atom	x (Å)	y (Å)
C1	0.000	0.063
C2	1.124	-0.638
O3	-1.112	0.468
H4	2.154	-0.290

	C1	C2	O3	H4
C1		1.3245	1.1836	2.1830
C2	1.3245		2.4946	1.0874
O3	1.1836	2.4946		3.3533
H4	2.1830	1.0874	3.3533

Number	Element	Mulliken
1	C	0.284
2	C	-0.149
3	O	-0.247
4	H	0.112

<r²>	37.108
(<r²>)^1/2	6.092

Number	Element	Mulliken
1	C	0.308
2	C	-0.220
3	O	-0.220
4	H	0.132

<r²>	37.244
(<r²>)^1/2	6.103