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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	-151.892812
Energy at 298.15K
HF Energy	-151.892812
Nuclear repulsion energy	52.665903

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	3513	3354	121.86	44.37	0.23	0.38
2	Σ	2155	2058	196.21	3.58	0.45	0.62
3	Σ	1333	1272	21.17	32.04	0.22	0.36
4	Π	591	565	0.18	1.61	0.75	0.86
4	Π	547	522	11.81	1.17	0.75	0.86
5	Π	440	420	24.49	0.01	0.75	0.86
5	Π	382i	364i	129.54	3.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.237
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2575	1.1801	2.3185
C2	1.2575		2.4376	1.0610
O3	1.1801	2.4376		3.4986
H4	2.3185	1.0610	3.4986

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

using model chemistry: mPW1PW91/6-31G(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	-151.894971
Energy at 298.15K
HF Energy	-151.894971
Nuclear repulsion energy	52.522707

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'	3382	3229	45.10	70.82	0.30	0.46
2	A'	2143	2046	284.33	4.26	0.26	0.41
3	A'	1282	1224	6.06	28.06	0.26	0.41
4	A'	583	556	11.93	3.67	0.74	0.85
5	A'	472	451	226.60	4.22	0.17	0.29
6	A"	522	499	5.37	0.73	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.038	-0.719
O3	-1.041	0.578
H4	2.102	-0.582

	C1	C2	O3	H4
C1		1.2898	1.1695	2.1936
C2	1.2898		2.4512	1.0723
O3	1.1695	2.4512		3.3504
H4	2.1936	1.0723	3.3504

Number	Element	Mulliken
1	C	0.441
2	C	-0.446
3	O	-0.253
4	H	0.258

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

<r²>	35.821
(<r²>)^1/2	5.985

Number	Element	Mulliken
1	C	0.445
2	C	-0.446
3	O	-0.221
4	H	0.222