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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	-151.898359
Energy at 298.15K
HF Energy	-151.898359
Nuclear repulsion energy	52.735675

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	3491	3491	117.40	42.14	0.28	0.44
2	Σ	2149	2149	305.77	1.75	0.74	0.85
3	Σ	1340	1340	27.67	32.05	0.24	0.38
4	Π	593	593	0.21	1.36	0.75	0.86
4	Π	542	542	10.59	1.54	0.75	0.86
5	Π	451	451	25.34	0.44	0.75	0.86
5	Π	254i	254i	153.46	7.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.299

	C1	C2	O3	H4
C1		1.2581	1.1763	2.3208
C2	1.2581		2.4344	1.0627
O3	1.1763	2.4344		3.4971
H4	2.3208	1.0627	3.4971

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

using model chemistry: M06-2X/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	-151.899507
Energy at 298.15K
HF Energy	-151.899507
Nuclear repulsion energy	52.638578

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'	3400	3400	56.55	64.05	0.36	0.53
2	A'	2142	2142	406.38	2.04	0.56	0.72
3	A'	1300	1300	7.81	29.65	0.31	0.47
4	A'	581	581	7.63	5.25	0.72	0.83
5	A'	405	405	266.32	6.77	0.11	0.20
6	A"	523	523	6.42	2.13	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.042
C2	0.969	-0.802
O3	-0.981	0.673
H4	2.038	-0.831

	C1	C2	O3	H4
C1		1.2849	1.1667	2.2178
C2	1.2849		2.4452	1.0701
O3	1.1667	2.4452		3.3739
H4	2.2178	1.0701	3.3739

Number	Element	Mulliken
1	C	0.247
2	C	-0.282
3	O	-0.258
4	H	0.293

	x	y	z	Total
	0.000	0.000	-2.180	2.180
CHELPG
AIM
ESP

<r²>	36.112
(<r²>)^1/2	6.009

Number	Element	Mulliken
1	C	0.300
2	C	-0.344
3	O	-0.242
4	H	0.286