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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	-151.111952
Energy at 298.15K
HF Energy	-151.111952
Nuclear repulsion energy	53.480270

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3634	3109	176.13
2	Σ	2363	2022	807.47
3	Σ	1419	1214	19.63
4	Π	665	569	4.67
4	Π	622	532	18.29
5	Π	270	231	42.95
5	Π	327i	280i	194.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.031
C2	0.000	0.000	-1.224
O3	0.000	0.000	1.179
H4	0.000	0.000	-2.277

	C1	C2	O3	H4
C1		1.2559	1.1479	2.3087
C2	1.2559		2.4037	1.0529
O3	1.1479	2.4037		3.4566
H4	2.3087	1.0529	3.4566

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

using model chemistry: ROHF/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	-151.113976
Energy at 298.15K
HF Energy	-151.113976
Nuclear repulsion energy	53.274850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	2995	54.10
2	A'	2336	1998	924.20
3	A'	1328	1136	0.17
4	A'	662	566	48.86
5	A'	454	389	400.20
6	A"	589	504	27.97

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	0.719	-1.032
O3	-0.760	0.891
H4	1.766	-1.217

	C1	C2	O3	H4
C1		1.2961	1.1355	2.1716
C2	1.2961		2.4252	1.0637
O3	1.1355	2.4252		3.2896
H4	2.1716	1.0637	3.2896

Number	Element	Mulliken
1	C	0.357
2	C	-0.321
3	O	-0.349
4	H	0.313

	x	y	z	Total
	0.000	0.000	-2.402	2.402
CHELPG
AIM
ESP

<r²>	35.633
(<r²>)^1/2	5.969

Number	Element	Mulliken
1	C	0.419
2	C	-0.396
3	O	-0.316
4	H	0.294