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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	-151.905339
Energy at 298.15K
HF Energy	-151.905339
Nuclear repulsion energy	52.068142

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	3424	3405	103.19	46.77	0.24	0.38
2	Σ	2069	2058	139.15	0.78	0.63	0.77
3	Σ	1264	1257	20.24	30.75	0.23	0.37
4	Π	552	549	0.02	1.65	0.75	0.86
4	Π	508	505	6.59	1.34	0.75	0.86
5	Π	415	413	25.45	0.00	0.75	0.86
5	Π	490i	487i	117.90	2.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.016
C2	0.000	0.000	-1.250
O3	0.000	0.000	1.215
H4	0.000	0.000	-2.316

	C1	C2	O3	H4
C1		1.2658	1.1994	2.3321
C2	1.2658		2.4653	1.0663
O3	1.1994	2.4653		3.5315
H4	2.3321	1.0663	3.5315

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

using model chemistry: BLYP/6-31G(2df,p)

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	-151.909356
Energy at 298.15K
HF Energy	-151.909356
Nuclear repulsion energy	51.872424

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'	3249	3232	22.16	82.55	0.31	0.47
2	A'	2030	2019	196.79	2.36	0.29	0.45
3	A'	1209	1203	7.13	27.39	0.25	0.40
4	A'	580	577	127.39	6.17	0.34	0.51
5	A'	522	519	72.02	2.27	0.46	0.63
6	A"	491	488	1.93	0.48	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.154	-0.555
O3	-1.137	0.399
H4	2.170	-0.184

	C1	C2	O3	H4
C1		1.3047	1.1878	2.1832
C2	1.3047		2.4812	1.0820
O3	1.1878	2.4812		3.3578
H4	2.1832	1.0820	3.3578

Number	Element	Mulliken
1	C	0.381
2	C	-0.386
3	O	-0.206
4	H	0.211

	x	y	z	Total
	0.000	0.000	-1.982	1.982
CHELPG
AIM
ESP

<r²>	36.426
(<r²>)^1/2	6.035

Number	Element	Mulliken
1	C	0.390
2	C	-0.396
3	O	-0.166
4	H	0.173