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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	-151.546648
Energy at 298.15K
HF Energy	-151.103142
Nuclear repulsion energy	51.886499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3452	3452	117.64
2	Σ	2072	2072	236.05
3	Σ	1281	1281	21.46
4	Π	553	553	1.29
4	Π	507	507	2.32
5	Π	232	232	29.57
5	Π	489i	489i	110.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.257
O3	0.000	0.000	1.218
H4	0.000	0.000	-2.331

	C1	C2	O3	H4
C1		1.2791	1.1963	2.3528
C2	1.2791		2.4754	1.0737
O3	1.1963	2.4754		3.5491
H4	2.3528	1.0737	3.5491

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

using model chemistry: QCISD/daug-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	-151.551488
Energy at 298.15K
HF Energy	-151.103623
Nuclear repulsion energy	51.693543

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3306	22.27
2	A'	2042	2042	378.46
3	A'	1204	1204	3.83
4	A'	607	607	148.49
5	A'	509	509	126.32
6	A"	486	486	1.86

Atom	x (Å)	y (Å)
C1	0.000	0.063
C2	1.104	-0.675
O3	-1.096	0.502
H4	2.140	-0.343

	C1	C2	O3	H4
C1		1.3280	1.1801	2.1784
C2	1.3280		2.4945	1.0881
O3	1.1801	2.4945		3.3442
H4	2.1784	1.0881	3.3442