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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	-151.690174
Energy at 298.15K
HF Energy	-151.141218
Nuclear repulsion energy	52.270188

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	Σ	3445	3445
2	Σ	2077	2077
3	Σ	1275	1275
4	Π	551	551
4	Π	502	502
5	Π	379	379
5	Π	461i	461i

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.210
H4	0.000	0.000	-2.310

	C1	C2	O3	H4
C1		1.2668	1.1902	2.3299
C2	1.2668		2.4570	1.0631
O3	1.1902	2.4570		3.5201
H4	2.3299	1.0631	3.5201

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

using model chemistry: QCISD(T)/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	-151.693925
Energy at 298.15K
HF Energy	-151.140407
Nuclear repulsion energy	52.082272

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3313	3313
2	A'	2049	2049
3	A'	1211	1211
4	A'	574	574
5	A'	514	514
6	A"	491	491

Atom	x (Å)	y (Å)
C1	0.000	0.061
C2	1.123	-0.613
O3	-1.110	0.450
H4	2.148	-0.289

	C1	C2	O3	H4
C1		1.3092	1.1769	2.1760
C2	1.3092		2.4734	1.0751
O3	1.1769	2.4734		3.3411
H4	2.1760	1.0751	3.3411