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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	-151.662530
Energy at 298.15K
HF Energy	-151.142360
Nuclear repulsion energy	52.554305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3470	3470	119.91
2	Σ	2086	2086	244.49
3	Σ	1310	1310	22.74
4	Π	571	571	1.24
4	Π	518	518	3.56
5	Π	401	401	27.22
5	Π	375i	375i	111.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.240
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.301

	C1	C2	O3	H4
C1		1.2604	1.1828	2.3214
C2	1.2604		2.4432	1.0610
O3	1.1828	2.4432		3.5042
H4	2.3214	1.0610	3.5042

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

using model chemistry: CCSD/daug-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	-151.665024
Energy at 298.15K
HF Energy	-151.142100
Nuclear repulsion energy	52.420420

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.074	-0.675
O3	-1.071	0.523
H4	2.124	-0.461

	C1	C2	O3	H4
C1		1.2983	1.1691	2.1857
C2	1.2983		2.4570	1.0713
O3	1.1691	2.4570		3.3432
H4	2.1857	1.0713	3.3432