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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	-151.740405
Energy at 298.15K
HF Energy	-151.142117
Nuclear repulsion energy	52.644323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3482	3375
2	Σ	2341	2269
3	Σ	1345	1304
4	Π	644	624
4	Π	573	555
5	Π	463	448
5	Π	117	113

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2681	1.1740	2.3236
C2	1.2681		2.4422	1.0555
O3	1.1740	2.4422		3.4977
H4	2.3236	1.0555	3.4977

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

using model chemistry: MP4=FULL/aug-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	-151.745556
Energy at 298.15K
HF Energy	-151.140802
Nuclear repulsion energy	52.256980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3326	3224
2	A'	2270	2201
3	A'	1220	1183
4	A'	652	632
5	A'	567	550
6	A"	511	495

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.060	-0.722
O3	-1.056	0.553
H4	2.087	-0.418

	C1	C2	O3	H4
C1		1.3146	1.1678	2.1397
C2	1.3146		2.4711	1.0707
O3	1.1678	2.4711		3.2896
H4	2.1397	1.0707	3.2896