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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	-151.101201
Energy at 298.15K
HF Energy	-151.101201
Nuclear repulsion energy	53.343160

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	3622	3280	121.33	55.44	0.25	0.40
2	Σ	2128	1927	135.89	97.64	0.34	0.51
3	Σ	1403	1270	16.82	67.28	0.25	0.39
4	Π	653	591	2.69	1.50	0.75	0.86
4	Π	591	535	13.22	0.16	0.75	0.86
5	Π	416	377	31.06	0.05	0.75	0.86
5	Π	131i	118i	149.89	3.82	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.023
C2	0.000	0.000	-1.222
O3	0.000	0.000	1.184
H4	0.000	0.000	-2.275

	C1	C2	O3	H4
C1		1.2448	1.1618	2.2979
C2	1.2448		2.4066	1.0531
O3	1.1618	2.4066		3.4596
H4	2.2979	1.0531	3.4596

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

using model chemistry: HF/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	-151.101357
Energy at 298.15K
HF Energy	-151.101357
Nuclear repulsion energy	53.303685

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'	3564	3227	85.44	63.70	0.29	0.45
2	A'	2168	1963	296.36	79.18	0.22	0.36
3	A'	1381	1250	7.27	46.39	0.27	0.43
4	A'	646	585	10.96	15.00	0.51	0.68
5	A'	207	188	286.42	4.09	0.47	0.64
6	A"	573	519	17.65	23.70	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.037
C2	0.800	-0.944
O3	-0.825	0.841
H4	1.799	-1.290

	C1	C2	O3	H4
C1		1.2658	1.1517	2.2358
C2	1.2658		2.4135	1.0580
O3	1.1517	2.4135		3.3803
H4	2.2358	1.0580	3.3803

Number	Element	Mulliken
1	C	0.474
2	C	-0.453
3	O	-0.305
4	H	0.284

	x	y	z	Total
	0.000	0.000	-2.227	2.227
CHELPG
AIM
ESP

<r²>	35.374
(<r²>)^1/2	5.948

Number	Element	Mulliken
1	C	0.516
2	C	-0.471
3	O	-0.292
4	H	0.248