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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	-151.075502
Energy at 298.15K
HF Energy	-151.075502
Nuclear repulsion energy	53.219524

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3650	3120	194.21
2	Σ	2371	2027	725.21
3	Σ	1429	1221	21.76
4	Π	642	549	5.56
4	Π	600	513	19.19
5	Π	283	242	43.42
5	Π	270i	231i	191.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.029
C2	0.000	0.000	-1.229
O3	0.000	0.000	1.186
H4	0.000	0.000	-2.283

	C1	C2	O3	H4
C1		1.2578	1.1573	2.3113
C2	1.2578		2.4151	1.0535
O3	1.1573	2.4151		3.4686
H4	2.3113	1.0535	3.4686

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

using model chemistry: ROHF/6-31G**

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	-151.076654
Energy at 298.15K
HF Energy	-151.076654
Nuclear repulsion energy	53.072936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3548	3033	78.40
2	A'	2342	2001	843.47
3	A'	1360	1162	1.20
4	A'	633	541	27.56
5	A'	394	337	384.96
6	A"	571	488	27.66

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	0.830	-0.941
O3	-0.858	0.808
H4	1.880	-1.095

	C1	C2	O3	H4
C1		1.2902	1.1467	2.1999
C2	1.2902		2.4304	1.0615
O3	1.1467	2.4304		3.3344
H4	2.1999	1.0615	3.3344

Number	Element	Mulliken
1	C	0.419
2	C	-0.220
3	O	-0.461
4	H	0.263

	x	y	z	Total
	0.000	0.000	-2.519	2.519
CHELPG
AIM
ESP

<r²>	35.708
(<r²>)^1/2	5.976

Number	Element	Mulliken
1	C	0.521
2	C	-0.291
3	O	-0.437
4	H	0.207