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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	-151.781880
Energy at 298.15K
HF Energy	-151.151796
Nuclear repulsion energy	52.822597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3493	3493	120.58
2	Σ	2112	2112	247.77
3	Σ	1328	1328	22.41
4	Π	582	582	0.44
4	Π	532	532	6.23
5	Π	420	420	27.09
5	Π	344i	344i	119.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.234
O3	0.000	0.000	1.197
H4	0.000	0.000	-2.292

	C1	C2	O3	H4
C1		1.2547	1.1760	2.3122
C2	1.2547		2.4306	1.0575
O3	1.1760	2.4306		3.4881
H4	2.3122	1.0575	3.4881

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

using model chemistry: CCSD=FULL/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	-151.783592
Energy at 298.15K
HF Energy	-151.151815
Nuclear repulsion energy	52.726087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3397	3397	52.26
2	A'	2108	2108	371.22
3	A'	1284	1284	5.04
4	A'	579	579	5.16
5	A'	442	442	262.36
6	A"	513	513	3.89

Atom	x (Å)	y (Å)
C1	0.000	0.048
C2	1.031	-0.720
O3	-1.035	0.581
H4	2.091	-0.618

	C1	C2	O3	H4
C1		1.2861	1.1641	2.1949
C2	1.2861		2.4419	1.0653
O3	1.1641	2.4419		3.3483
H4	2.1949	1.0653	3.3483