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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	-151.144319
Energy at 298.15K
HF Energy	-151.144319
Nuclear repulsion energy	53.565488

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3612	3612	193.74
2	Σ	2340	2340	892.10
3	Σ	1414	1414	16.16
4	Π	657	657	0.65
4	Π	613	613	12.66
5	Π	300	300	42.48
5	Π	304i	304i	160.97

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.032
C2	0.000	0.000	-1.223
O3	0.000	0.000	1.177
H4	0.000	0.000	-2.274

	C1	C2	O3	H4
C1		1.2545	1.1456	2.3057
C2	1.2545		2.4001	1.0512
O3	1.1456	2.4001		3.4513
H4	2.3057	1.0512	3.4513

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

using model chemistry: ROHF/aug-cc-pVQZ

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	-151.146393
Energy at 298.15K
HF Energy	-151.146393
Nuclear repulsion energy	53.350250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3465	60.12
2	A'	2317	2317	973.69
3	A'	1312	1312	0.14
4	A'	672	672	56.62
5	A'	452	452	369.62
6	A"	588	588	19.54

Atom	x (Å)	y (Å)
C1	0.000	0.047
C2	0.698	-1.047
O3	-0.742	0.902
H4	1.748	-1.215

	C1	C2	O3	H4
C1		1.2981	1.1320	2.1560
C2	1.2981		2.4235	1.0633
O3	1.1320	2.4235		3.2682
H4	2.1560	1.0633	3.2682

Number	Element	Mulliken
1	C	0.758
2	C	-0.669
3	O	-0.595
4	H	0.507

	x	y	z	Total
	0.000	0.000	-2.433	2.433
CHELPG
AIM
ESP

<r²>	35.607
(<r²>)^1/2	5.967

Number	Element	Mulliken
1	C	0.643
2	C	-0.550
3	O	-0.523
4	H	0.430