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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	-151.565934
Energy at 298.15K
HF Energy	-151.121935
Nuclear repulsion energy	52.427410

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3492	3492	114.51
2	Σ	2087	2087	189.51
3	Σ	1307	1307	21.39
4	Π	580	580	0.02
4	Π	527	527	5.19
5	Π	351	351	37.22
5	Π	378i	378i	131.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.206
H4	0.000	0.000	-2.307

	C1	C2	O3	H4
C1		1.2638	1.1853	2.3279
C2	1.2638		2.4491	1.0641
O3	1.1853	2.4491		3.5132
H4	2.3279	1.0641	3.5132

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

using model chemistry: CCSD/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	-151.568200
Energy at 298.15K
HF Energy	-151.120920
Nuclear repulsion energy	52.283487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3366	35.99
2	A'	2081	2081	316.71
3	A'	1254	1254	5.13
4	A'	564	564	5.87
5	A'	468	468	264.83
6	A"	506	506	4.63

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.064	-0.696
O3	-1.063	0.546
H4	2.123	-0.516

	C1	C2	O3	H4
C1		1.3018	1.1716	2.1985
C2	1.3018		2.4633	1.0749
O3	1.1716	2.4633		3.3589
H4	2.1985	1.0749	3.3589