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	hartrees
Energy at 0K	-151.035591
Energy at 298.15K	-151.034562
Nuclear repulsion energy	51.658086

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3360	103.34
2	A'	2088	2045	100.15
3	A'	1252	1227	24.62
4	A'	498	488	2.40
5	A'	112	109	155.34
6	A"	457	448	0.25

Atom	x (Å)	y (Å)
C1	0.000	0.016
C2	1.009	-0.749
O3	-1.003	0.704
H4	1.969	-1.231

	C1	C2	O3	H4
C1		1.2667	1.2167	2.3309
C2	1.2667		2.4827	1.0740
O3	1.2167	2.4827		3.5471
H4	2.3309	1.0740	3.5471

Number	Element	Mulliken
1	C	0.085
2	C	-0.060
3	O	-0.278
4	H	0.253

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

using model chemistry: LSDA/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	2.088	-1.082	0.000	2.352
CHELPG
AIM
ESP

	x	y	z
x	4.012	-2.051	0.000
y	-2.051	2.741	0.000
z	0.000	0.000	1.883

<r²>	0.000
(<r²>)^1/2	0.000