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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	-151.959622
Energy at 298.15K
HF Energy	-151.959622
Nuclear repulsion energy	52.145473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	Σ	3391	3380	107.41	51.02	0.24	0.39
2	Σ	2025	2018	216.88	13.25	0.21	0.35
3	Σ	1256	1252	24.17	45.81	0.15	0.25
4	Π	537	535	1.63	0.15	0.75	0.86
4	Π	494	492	7.29	0.78	0.75	0.86
5	Π	437	435	20.17	0.20	0.75	0.86
5	Π	409i	408i	110.03	6.70	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.213
H4	0.000	0.000	-2.314

	C1	C2	O3	H4
C1		1.2646	1.1970	2.3302
C2	1.2646		2.4616	1.0656
O3	1.1970	2.4616		3.5272
H4	2.3302	1.0656	3.5272

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

using model chemistry: BLYP/aug-cc-pVTZ

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	-151.962739
Energy at 298.15K
HF Energy	-151.962739
Nuclear repulsion energy	51.988889

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'	3244	3233	28.49	87.08	0.31	0.47
2	A'	1997	1990	268.48	8.75	0.58	0.73
3	A'	1208	1204	7.68	40.58	0.15	0.26
4	A'	557	555	101.56	2.17	0.67	0.80
5	A'	510	508	108.25	1.18	0.38	0.55
6	A"	476	474	0.70	0.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.145	-0.564
O3	-1.130	0.412
H4	2.171	-0.235

	C1	C2	O3	H4
C1		1.3004	1.1856	2.1904
C2	1.3004		2.4752	1.0781
O3	1.1856	2.4752		3.3641
H4	2.1904	1.0781	3.3641

Number	Element	Mulliken
1	C	0.483
2	C	-0.532
3	O	-0.398
4	H	0.447

	x	y	z	Total
	0.000	0.000	-2.081	2.081
CHELPG
AIM
ESP

<r²>	36.880
(<r²>)^1/2	6.073

Number	Element	Mulliken
1	C	0.309
2	C	-0.410
3	O	-0.260
4	H	0.361