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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	-151.892742
Energy at 298.15K
HF Energy	-151.892742
Nuclear repulsion energy	51.768025

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	3419	3393	100.66	50.07	0.23	0.37
2	Σ	2059	2043	139.26	0.48	0.62	0.77
3	Σ	1262	1252	21.26	29.83	0.25	0.40
4	Π	530	526	0.00	1.91	0.75	0.86
4	Π	485	482	6.60	1.44	0.75	0.86
5	Π	417	413	22.53	0.01	0.75	0.86
5	Π	433i	430i	120.59	2.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
C2	0.000	0.000	-1.257
O3	0.000	0.000	1.223
H4	0.000	0.000	-2.327

	C1	C2	O3	H4
C1		1.2723	1.2075	2.3419
C2	1.2723		2.4798	1.0695
O3	1.2075	2.4798		3.5494
H4	2.3419	1.0695	3.5494

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

using model chemistry: BLYP/6-31G**

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	-151.896523
Energy at 298.15K
HF Energy	-151.896523
Nuclear repulsion energy	51.591007

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'	3252	3227	18.52	88.37	0.31	0.47
2	A'	2017	2002	192.95	2.04	0.32	0.48
3	A'	1208	1199	7.17	26.97	0.28	0.44
4	A'	571	566	174.58	11.02	0.30	0.46
5	A'	508	504	18.81	2.17	0.71	0.83
6	A"	468	465	1.01	0.43	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.061
C2	1.190	-0.488
O3	-1.166	0.328
H4	2.188	-0.066

	C1	C2	O3	H4
C1		1.3106	1.1961	2.1921
C2	1.3106		2.4932	1.0838
O3	1.1961	2.4932		3.3775
H4	2.1921	1.0838	3.3775

Number	Element	Mulliken
1	C	0.274
2	C	-0.051
3	O	-0.369
4	H	0.146

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

<r²>	36.750
(<r²>)^1/2	6.062

Number	Element	Mulliken
1	C	0.367
2	C	-0.183
3	O	-0.329
4	H	0.145