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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	-151.792002
Energy at 298.15K
HF Energy	-151.792002
Nuclear repulsion energy	52.139227

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	3403	3368	95.45	43.97	0.27	0.43
2	Σ	2084	2062	186.21	0.96	0.75	0.86
3	Σ	1271	1258	21.60	31.27	0.24	0.38
4	Π	553	547	0.07	1.28	0.75	0.86
4	Π	510	504	8.34	1.64	0.75	0.86
5	Π	404	400	27.01	0.34	0.75	0.86
5	Π	415i	411i	138.50	6.74	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.249
O3	0.000	0.000	1.213
H4	0.000	0.000	-2.320

	C1	C2	O3	H4
C1		1.2684	1.1936	2.3387
C2	1.2684		2.4620	1.0703
O3	1.1936	2.4620		3.5323
H4	2.3387	1.0703	3.5323

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

using model chemistry: PBEPBE/6-311G*

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	-151.795273
Energy at 298.15K
HF Energy	-151.795273
Nuclear repulsion energy	51.970461

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'	3256	3222	21.71	82.33	0.35	0.52
2	A'	2054	2033	240.42	2.31	0.50	0.67
3	A'	1221	1208	7.16	28.24	0.28	0.44
4	A'	560	554	121.17	9.13	0.35	0.52
5	A'	525	520	90.67	2.82	0.20	0.34
6	A"	484	479	1.81	0.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.123	-0.608
O3	-1.113	0.455
H4	2.165	-0.312

	C1	C2	O3	H4
C1		1.3033	1.1836	2.1955
C2	1.3033		2.4763	1.0830
O3	1.1836	2.4763		3.3666
H4	2.1955	1.0830	3.3666

Number	Element	Mulliken
1	C	0.171
2	C	-0.238
3	O	-0.194
4	H	0.261

	x	y	z	Total
	0.000	0.000	-1.965	1.965
CHELPG
AIM
ESP

<r²>	36.608
(<r²>)^1/2	6.050

Number	Element	Mulliken
1	C	0.215
2	C	-0.301
3	O	-0.174
4	H	0.260