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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	-151.560820
Energy at 298.15K
HF Energy	-151.118681
Nuclear repulsion energy	52.352468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3466	3319	104.13
2	Σ	2095	2006	179.30
3	Σ	1297	1242	19.84
4	Π	575	551	0.01
4	Π	531	509	6.01
5	Π	336	321	34.36
5	Π	437i	418i	142.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.311

	C1	C2	O3	H4
C1		1.2655	1.1871	2.3312
C2	1.2655		2.4526	1.0658
O3	1.1871	2.4526		3.5183
H4	2.3312	1.0658	3.5183

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

using model chemistry: QCISD/6-311G*

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	-151.563849
Energy at 298.15K
HF Energy	-151.118208
Nuclear repulsion energy	52.182860

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3197	29.60
2	A'	2076	1988	300.20
3	A'	1239	1186	5.64
4	A'	561	537	19.82
5	A'	516	494	254.84
6	A"	502	481	4.68

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.077	-0.682
O3	-1.074	0.529
H4	2.132	-0.469

	C1	C2	O3	H4
C1		1.3048	1.1740	2.1957
C2	1.3048		2.4682	1.0768
O3	1.1740	2.4682		3.3580
H4	2.1957	1.0768	3.3580