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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	-151.760494
Energy at 298.15K
HF Energy	-151.760494
Nuclear repulsion energy	52.391831

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	3517	3345	112.20	46.70	0.23	0.37
2	Σ	2155	2050	191.97	2.87	0.42	0.59
3	Σ	1334	1269	22.56	30.91	0.25	0.40
4	Π	568	540	0.34	1.83	0.75	0.86
4	Π	521	495	11.27	1.29	0.75	0.86
5	Π	422	402	26.10	0.01	0.75	0.86
5	Π	352i	334i	144.00	4.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.243
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.308

	C1	C2	O3	H4
C1		1.2624	1.1878	2.3275
C2	1.2624		2.4502	1.0650
O3	1.1878	2.4502		3.5152
H4	2.3275	1.0650	3.5152

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

using model chemistry: HSEh1PBE/6-31G*

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	-151.762492
Energy at 298.15K
HF Energy	-151.762492
Nuclear repulsion energy	52.269270

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'	3406	3239	41.32	74.10	0.30	0.46
2	A'	2139	2034	273.73	3.75	0.25	0.40
3	A'	1290	1227	7.24	27.79	0.31	0.47
4	A'	551	524	7.13	4.35	0.75	0.85
5	A'	487	463	232.30	7.78	0.19	0.32
6	A"	500	475	4.27	1.09	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.090	-0.645
O3	-1.086	0.505
H4	2.149	-0.464

	C1	C2	O3	H4
C1		1.2922	1.1781	2.2092
C2	1.2922		2.4615	1.0738
O3	1.1781	2.4615		3.3771
H4	2.2092	1.0738	3.3771

Number	Element	Mulliken
1	C	0.300
2	C	-0.169
3	O	-0.384
4	H	0.253

<r²>	36.148
(<r²>)^1/2	6.012

Number	Element	Mulliken
1	C	0.405
2	C	-0.282
3	O	-0.356
4	H	0.232

	x	y	z	Total
	1.741	0.414	0.000	1.790
CHELPG
AIM
ESP