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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	-151.769653
Energy at 298.15K
HF Energy	-151.769653
Nuclear repulsion energy	52.359373

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	3501	3342	129.73	49.87	0.23	0.37
2	Σ	2137	2040	259.71	8.39	0.59	0.74
3	Σ	1328	1268	24.28	41.68	0.19	0.32
4	Π	561	536	0.12	0.78	0.75	0.86
4	Π	523	499	13.02	2.18	0.75	0.86
5	Π	430	411	29.45	0.95	0.75	0.86
5	Π	315i	301i	165.11	15.09	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.020
C2	0.000	0.000	-1.245
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.310

	C1	C2	O3	H4
C1		1.2645	1.1876	2.3297
C2	1.2645		2.4521	1.0652
O3	1.1876	2.4521		3.5173
H4	2.3297	1.0652	3.5173

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

using model chemistry: HSEh1PBE/6-31+G**

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	-151.771279
Energy at 298.15K
HF Energy	-151.771279
Nuclear repulsion energy	52.256936

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'	3398	3244	54.56	74.26	0.33	0.50
2	A'	2124	2028	341.16	7.08	0.75	0.85
3	A'	1287	1229	7.57	36.67	0.24	0.39
4	A'	542	518	5.65	6.32	0.67	0.80
5	A'	453	432	245.43	6.66	0.15	0.26
6	A"	493	471	2.64	1.51	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.048
C2	1.078	-0.664
O3	-1.077	0.527
H4	2.143	-0.524

	C1	C2	O3	H4
C1		1.2922	1.1782	2.2177
C2	1.2922		2.4620	1.0736
O3	1.1782	2.4620		3.3864
H4	2.2177	1.0736	3.3864

Number	Element	Mulliken
1	C	0.082
2	C	0.147
3	O	-0.477
4	H	0.247

	x	y	z	Total
	0.000	0.000	-2.224	2.224
CHELPG
AIM
ESP

<r²>	36.576
(<r²>)^1/2	6.048

Number	Element	Mulliken
1	C	0.211
2	C	-0.053
3	O	-0.363
4	H	0.205