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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	-151.916967
Energy at 298.15K
HF Energy	-151.916967
Nuclear repulsion energy	51.749769

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	3393	3387	112.63	53.01	0.24	0.38
2	Σ	2033	2029	213.65	11.83	0.20	0.34
3	Σ	1247	1245	24.65	45.50	0.16	0.27
4	Π	521	520	2.02	0.29	0.75	0.86
4	Π	473	472	2.17	0.93	0.75	0.86
5	Π	347	347	26.08	0.58	0.75	0.86
5	Π	490i	489i	110.84	7.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.259
O3	0.000	0.000	1.222
H4	0.000	0.000	-2.334

	C1	C2	O3	H4
C1		1.2764	1.2043	2.3515
C2	1.2764		2.4807	1.0751
O3	1.2043	2.4807		3.5558
H4	2.3515	1.0751	3.5558

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

using model chemistry: BLYP/aug-cc-pVDZ

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	-151.921478
Energy at 298.15K
HF Energy	-151.921478
Nuclear repulsion energy	51.562543

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'	3222	3216	21.91	96.93	0.30	0.47
2	A'	1991	1987	265.83	7.89	0.65	0.79
3	A'	1189	1187	7.20	39.75	0.16	0.27
4	A'	591	590	155.85	2.09	0.46	0.63
5	A'	503	502	49.43	1.51	0.61	0.76
6	A"	457	456	0.21	0.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.063
C2	1.167	-0.549
O3	-1.148	0.383
H4	2.181	-0.145

	C1	C2	O3	H4
C1		1.3178	1.1918	2.1906
C2	1.3178		2.4958	1.0905
O3	1.1918	2.4958		3.3704
H4	2.1906	1.0905	3.3704

Number	Element	Mulliken
1	C	-0.017
2	C	0.857
3	O	-0.233
4	H	-0.607

	x	y	z	Total
	0.000	0.000	-2.112	2.112
CHELPG
AIM
ESP

<r²>	37.325
(<r²>)^1/2	6.109

Number	Element	Mulliken
1	C	0.368
2	C	0.276
3	O	-0.177
4	H	-0.467