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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	-151.746470
Energy at 298.15K
HF Energy	-151.746470
Nuclear repulsion energy	52.377892

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	3518	3353	113.62	46.40	0.23	0.37
2	Σ	2154	2053	191.55	2.91	0.42	0.60
3	Σ	1334	1272	22.56	30.95	0.25	0.40
4	Π	568	541	0.32	1.83	0.75	0.86
4	Π	521	496	10.99	1.30	0.75	0.86
5	Π	420	400	26.63	0.02	0.75	0.86
5	Π	352i	336i	144.86	4.13	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.244
O3	0.000	0.000	1.207
H4	0.000	0.000	-2.309

	C1	C2	O3	H4
C1		1.2628	1.1881	2.3281
C2	1.2628		2.4508	1.0653
O3	1.1881	2.4508		3.5161
H4	2.3281	1.0653	3.5161

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

using model chemistry: PBE1PBE/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	-151.748484
Energy at 298.15K
HF Energy	-151.748484
Nuclear repulsion energy	52.262754

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	3246	42.13	73.68	0.30	0.46
2	A'	2140	2040	274.46	3.75	0.26	0.41
3	A'	1290	1230	7.13	27.79	0.31	0.47
4	A'	551	525	7.23	4.45	0.75	0.85
5	A'	487	464	233.34	7.72	0.19	0.32
6	A"	499	476	4.21	1.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.091	-0.644
O3	-1.087	0.504
H4	2.149	-0.461

	C1	C2	O3	H4
C1		1.2926	1.1781	2.2089
C2	1.2926		2.4618	1.0741
O3	1.1781	2.4618		3.3768
H4	2.2089	1.0741	3.3768

Number	Element	Mulliken
1	C	0.300
2	C	-0.173
3	O	-0.383
4	H	0.256

<r²>	36.165
(<r²>)^1/2	6.014

Number	Element	Mulliken
1	C	0.405
2	C	-0.285
3	O	-0.355
4	H	0.234

	x	y	z	Total
	1.739	0.424	0.000	1.790
CHELPG
AIM
ESP