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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	-151.872877
Energy at 298.15K
HF Energy	-151.872877
Nuclear repulsion energy	52.272195

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3488	3366	126.72
2	Σ	2133	2058	221.25
3	Σ	1317	1271	24.58
4	Π	571	551	0.02
4	Π	526	508	10.45
5	Π	439	424	21.02
5	Π	354i	342i	128.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.209
H4	0.000	0.000	-2.318

	C1	C2	O3	H4
C1		1.2691	1.1871	2.3401
C2	1.2691		2.4561	1.0710
O3	1.1871	2.4561		3.5272
H4	2.3401	1.0710	3.5272

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

using model chemistry: B3PW91/cc-pVDZ

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	-151.875526
Energy at 298.15K
HF Energy	-151.875526
Nuclear repulsion energy	52.129340

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3339	3223	39.96
2	A'	2115	2041	306.42
3	A'	1262	1218	6.10
4	A'	569	549	31.78
5	A'	499	481	198.68
6	A"	500	483	3.78

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	1.068	-0.698
O3	-1.067	0.545
H4	2.131	-0.484

	C1	C2	O3	H4
C1		1.3042	1.1756	2.1970
C2	1.3042		2.4700	1.0846
O3	1.1756	2.4700		3.3592
H4	2.1970	1.0846	3.3592

Number	Element	Mulliken
1	C	0.137
2	C	-0.087
3	O	-0.112
4	H	0.062

	x	y	z	Total
	0.000	0.000	-1.942	1.942
CHELPG
AIM
ESP

<r²>	36.377
(<r²>)^1/2	6.031

Number	Element	Mulliken
1	C	0.155
2	C	-0.174
3	O	-0.094
4	H	0.113