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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	-151.789727
Energy at 298.15K
HF Energy	-151.789727
Nuclear repulsion energy	52.673661

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	3490	3348	125.31	42.75	0.27	0.42
2	Σ	2144	2057	239.80	3.05	0.64	0.78
3	Σ	1328	1274	23.08	32.79	0.23	0.38
4	Π	585	562	0.08	1.36	0.75	0.86
4	Π	540	518	12.55	1.53	0.75	0.86
5	Π	443	425	22.83	0.23	0.75	0.86
5	Π	306i	294i	142.37	6.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.300

	C1	C2	O3	H4
C1		1.2587	1.1786	2.3215
C2	1.2587		2.4373	1.0628
O3	1.1786	2.4373		3.5000
H4	2.3215	1.0628	3.5000

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

using model chemistry: PBE1PBE/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	-151.791100
Energy at 298.15K
HF Energy	-151.791100
Nuclear repulsion energy	52.561839

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'	3380	3243	53.95	68.74	0.35	0.52
2	A'	2137	2050	317.50	3.63	0.45	0.62
3	A'	1288	1235	7.66	29.48	0.30	0.46
4	A'	573	549	6.01	5.05	0.73	0.84
5	A'	424	407	236.74	6.49	0.16	0.28
6	A"	514	493	5.22	1.57	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.044
C2	1.007	-0.756
O3	-1.015	0.624
H4	2.078	-0.720

	C1	C2	O3	H4
C1		1.2858	1.1695	2.2143
C2	1.2858		2.4482	1.0719
O3	1.1695	2.4482		3.3731
H4	2.2143	1.0719	3.3731

Number	Element	Mulliken
1	C	0.213
2	C	-0.141
3	O	-0.231
4	H	0.159

	x	y	z	Total
	0.000	0.000	-2.039	2.039
CHELPG
AIM
ESP

<r²>	36.093
(<r²>)^1/2	6.008

Number	Element	Mulliken
1	C	0.236
2	C	-0.208
3	O	-0.214
4	H	0.185