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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	-151.561968
Energy at 298.15K
HF Energy	-151.101086
Nuclear repulsion energy	51.667776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3437	3361
2	Σ	2057	2011
3	Σ	1256	1228
4	Π	538	527
4	Π	494	483
5	Π	187	183
5	Π	535i	524i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.263
O3	0.000	0.000	1.223
H4	0.000	0.000	-2.339

	C1	C2	O3	H4
C1		1.2848	1.2015	2.3613
C2	1.2848		2.4863	1.0765
O3	1.2015	2.4863		3.5628
H4	2.3613	1.0765	3.5628

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

using model chemistry: QCISD(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	-151.568269
Energy at 298.15K
HF Energy	-151.101191
Nuclear repulsion energy	51.442718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3274	3201
2	A'	2016	1971
3	A'	1176	1150
4	A'	631	617
5	A'	506	494
6	A"	474	464

Atom	x (Å)	y (Å)
C1	0.000	0.070
C2	1.141	-0.626
O3	-1.125	0.445
H4	2.156	-0.223

	C1	C2	O3	H4
C1		1.3362	1.1859	2.1755
C2	1.3362		2.5061	1.0918
O3	1.1859	2.5061		3.3481
H4	2.1755	1.0918	3.3481