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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	-151.808602
Energy at 298.15K
HF Energy	-151.808602
Nuclear repulsion energy	52.217299

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	3393	3393	111.93	50.74	0.23	0.37
2	Σ	2069	2069	226.44	10.04	0.27	0.42
3	Σ	1272	1272	20.49	44.02	0.15	0.26
4	Π	546	546	1.43	0.15	0.75	0.86
4	Π	505	505	6.99	0.82	0.75	0.86
5	Π	419	419	23.13	0.39	0.75	0.86
5	Π	401i	401i	113.41	7.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.211
H4	0.000	0.000	-2.317

	C1	C2	O3	H4
C1		1.2668	1.1916	2.3358
C2	1.2668		2.4584	1.0690
O3	1.1916	2.4584		3.5274
H4	2.3358	1.0690	3.5274

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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-151.811607
Energy at 298.15K
HF Energy	-151.811607
Nuclear repulsion energy	52.065922

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'	3251	3251	32.86	80.62	0.31	0.47
2	A'	2045	2045	273.69	7.04	0.66	0.79
3	A'	1221	1221	6.21	38.26	0.16	0.28
4	A'	558	558	71.16	2.55	0.70	0.82
5	A'	510	510	135.69	1.45	0.20	0.33
6	A"	481	481	1.08	0.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.115	-0.617
O3	-1.107	0.466
H4	2.160	-0.338

	C1	C2	O3	H4
C1		1.3011	1.1811	2.1947
C2	1.3011		2.4718	1.0810
O3	1.1811	2.4718		3.3636
H4	2.1947	1.0810	3.3636

Number	Element	Mulliken
1	C	0.547
2	C	-0.195
3	O	-0.581
4	H	0.229

	x	y	z	Total
	0.000	0.000	-2.037	2.037
CHELPG
AIM
ESP

<r²>	36.742
(<r²>)^1/2	6.062

Number	Element	Mulliken
1	C	0.670
2	C	-0.344
3	O	-0.515
4	H	0.188