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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	-151.097700
Energy at 298.15K
HF Energy	-151.097700
Nuclear repulsion energy	53.027135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3619	3286	131.64	54.42	0.27	0.43
2	Σ	2098	1905	147.75	82.85	0.34	0.50
3	Σ	1396	1267	20.73	70.14	0.27	0.42
4	Π	635	576	1.72	1.65	0.75	0.86
4	Π	568	516	9.78	0.19	0.75	0.86
5	Π	365	332	30.86	0.05	0.75	0.86
5	Π	174i	158i	157.80	4.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.024
C2	0.000	0.000	-1.230
O3	0.000	0.000	1.191
H4	0.000	0.000	-2.292

	C1	C2	O3	H4
C1		1.2542	1.1668	2.3159
C2	1.2542		2.4210	1.0617
O3	1.1668	2.4210		3.4827
H4	2.3159	1.0617	3.4827

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

using model chemistry: HF/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	-151.098311
Energy at 298.15K
HF Energy	-151.098311
Nuclear repulsion energy	52.973706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3529	3204	71.45	74.69	0.34	0.51
2	A'	2161	1962	398.62	73.34	0.18	0.31
3	A'	1357	1232	4.17	45.75	0.32	0.48
4	A'	631	573	17.33	18.19	0.64	0.78
5	A'	329	299	339.36	7.14	0.58	0.73
6	A"	552	502	20.00	27.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.045
C2	0.854	-0.917
O3	-0.880	0.788
H4	1.913	-1.073

	C1	C2	O3	H4
C1		1.2863	1.1516	2.2155
C2	1.2863		2.4317	1.0702
O3	1.1516	2.4317		3.3559
H4	2.2155	1.0702	3.3559

Number	Element	Mulliken
1	C	0.231
2	C	-0.147
3	O	-0.175
4	H	0.091

	x	y	z	Total
	0.000	0.000	-2.091	2.091
CHELPG
AIM
ESP

<r²>	35.879
(<r²>)^1/2	5.990

Number	Element	Mulliken
1	C	0.264
2	C	-0.219
3	O	-0.166
4	H	0.122