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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	²Π
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-151.708638
Energy at 298.15K	-151.708183
HF Energy	-151.083422
Nuclear repulsion energy	53.087089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3566	66.16
2	A'	2169	2169	355.03
3	A'	1370	1370	6.96
4	A'	624	624	15.68
5	A'	319	319	332.19
6	A"	550	550	21.04

Atom	x (Å)	y (Å)
C1	0.000	0.044
C2	0.866	-0.898
O3	-0.888	0.778
H4	1.910	-1.092

	C1	C2	O3	H4
C1		1.2792	1.1520	2.2225
C2	1.2792		2.4256	1.0626
O3	1.1520	2.4256		3.3655
H4	2.2225	1.0626	3.3655

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

using model chemistry: CBS-Q

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	-151.708632
Energy at 298.15K	-151.704020
HF Energy	-151.083422
Nuclear repulsion energy	53.084261

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'	3565	3565	65.89	73.76	0.27	0.43
2	A'	2168	2168	354.20	76.64	0.18	0.31
3	A'	1369	1369	6.99	48.40	0.31	0.47
4	A'	624	624	15.70	18.65	0.58	0.73
5	A'	322	322	332.45	7.39	0.52	0.68
6	A"	550	550	20.79	33.93	0.75	0.86

	C1	C2	O3	H4
C1		1.2792	1.1522	2.2220
C2	1.2792		2.4257	1.0627
O3	1.1522	2.4257		3.3652
H4	2.2220	1.0627	3.3652