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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	²Π
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-150.998620
Energy at 298.15K
HF Energy	-150.998620
Nuclear repulsion energy	52.700181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3677	3292	164.00
2	Σ	2235	2001	478.79
3	Σ	1368	1224	45.68
4	Π	578	517	0.15
4	Π	536	480	9.12
5	Π	352	315	54.08
5	Π	320	287	235.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.288

	C1	C2	O3	H4
C1		1.2556	1.1816	2.3068
C2	1.2556		2.4373	1.0512
O3	1.1816	2.4373		3.4885
H4	2.3068	1.0512	3.4885

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

using model chemistry: ROHF/6-31G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3677	3292	163.99
2	Σ	2235	2001	478.84
3	Σ	1368	1225	45.67
4	Π	578	517	0.15
4	Π	536	480	9.13
5	Π	352	315	54.07
5	Π	320	286	235.38

Number	Element	Mulliken
1	C	0.265
2	C	-0.153
3	O	-0.458
4	H	0.346

	x	y	z	Total
	0.000	0.000	-2.985	2.985
CHELPG
AIM
ESP

<r²>	36.430
(<r²>)^1/2	6.036

Number	Element	Mulliken
1	C	0.265
2	C	-0.153
3	O	-0.458
4	H	0.346