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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	-149.743724
Energy at 298.15K
HF Energy	-149.743724
Nuclear repulsion energy	50.523065

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	3596	3285	141.92	36.65	0.29	0.45
2	Σ	2038	1862	0.26	0.75	0.03	0.05
3	Σ	1233	1127	1.24	16.62	0.28	0.44
4	Π	485	443	1.61	0.96	0.75	0.86
4	Π	454	414	6.61	0.60	0.75	0.86
5	Π	406	371	2.68	0.36	0.75	0.86
5	Π	367i	335i	68.26	0.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.010
C2	0.000	0.000	-1.276
O3	0.000	0.000	1.260
H4	0.000	0.000	-2.360

	C1	C2	O3	H4
C1		1.2656	1.2699	2.3497
C2	1.2656		2.5354	1.0842
O3	1.2699	2.5354		3.6196
H4	2.3497	1.0842	3.6196

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

using model chemistry: PBEPBE/STO-3G

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	-149.746650
Energy at 298.15K
HF Energy	-149.746650
Nuclear repulsion energy	50.298721

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'	3420	3125	38.96	54.24	0.37	0.54
2	A'	1963	1793	4.24	0.77	0.74	0.85
3	A'	1224	1118	1.62	16.30	0.31	0.48
4	A'	550	502	104.32	3.81	0.37	0.54
5	A'	455	415	6.65	2.26	0.55	0.71
6	A"	432	394	1.43	0.01	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.096
C2	1.297	-0.085
O3	-1.243	-0.083
H4	2.163	0.597

	C1	C2	O3	H4
C1		1.3096	1.2559	2.2208
C2	1.3096		2.5401	1.1031
O3	1.2559	2.5401		3.4738
H4	2.2208	1.1031	3.4738

Number	Element	Mulliken
1	C	0.066
2	C	-0.117
3	O	-0.079
4	H	0.131

	x	y	z	Total
	0.000	0.000	-1.245	1.245
CHELPG
AIM
ESP

<r²>	36.998
(<r²>)^1/2	6.083

Number	Element	Mulliken
1	C	0.077
2	C	-0.117
3	O	-0.071
4	H	0.111