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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	-151.816089
Energy at 298.15K
HF Energy	-151.816089
Nuclear repulsion energy	52.187565

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	3402	3361	110.01	48.20	0.22	0.36
2	Σ	2064	2040	209.46	3.09	0.48	0.65
3	Σ	1268	1253	20.28	37.91	0.19	0.32
4	Π	544	538	0.94	0.73	0.75	0.86
4	Π	502	496	9.17	1.52	0.75	0.86
5	Π	429	424	23.71	0.34	0.75	0.86
5	Π	387i	383i	122.73	7.63	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.211
H4	0.000	0.000	-2.317

	C1	C2	O3	H4
C1		1.2678	1.1922	2.3366
C2	1.2678		2.4599	1.0688
O3	1.1922	2.4599		3.5288
H4	2.3366	1.0688	3.5288

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

using model chemistry: PBEPBE/Def2TZVPP

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	-151.819013
Energy at 298.15K
HF Energy	-151.819013
Nuclear repulsion energy	52.037883

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	3217	31.37	82.33	0.31	0.47
2	A'	2041	2016	258.78	3.48	0.75	0.85
3	A'	1220	1206	6.22	34.06	0.22	0.36
4	A'	555	548	64.07	5.38	0.47	0.64
5	A'	509	503	140.29	3.12	0.12	0.21
6	A"	481	475	1.41	0.42	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.053
C2	1.118	-0.615
O3	-1.108	0.463
H4	2.161	-0.332

	C1	C2	O3	H4
C1		1.3018	1.1819	2.1951
C2	1.3018		2.4732	1.0810
O3	1.1819	2.4732		3.3648
H4	2.1951	1.0810	3.3648

Number	Element	Mulliken
1	C	0.114
2	C	-0.245
3	O	-0.148
4	H	0.279

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

<r²>	36.698
(<r²>)^1/2	6.058

Number	Element	Mulliken
1	C	0.148
2	C	-0.186
3	O	-0.114
4	H	0.153