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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	-151.763059
Energy at 298.15K
HF Energy	-151.763059
Nuclear repulsion energy	52.099031

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	3429	3394	109.54	45.90	0.23	0.38
2	Σ	2097	2076	149.93	0.93	0.60	0.75
3	Σ	1276	1263	18.80	30.75	0.22	0.36
4	Π	557	551	0.03	1.61	0.75	0.86
4	Π	514	509	7.40	1.30	0.75	0.86
5	Π	409	405	25.37	0.00	0.75	0.86
5	Π	463i	459i	118.16	2.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.018
C2	0.000	0.000	-1.250
O3	0.000	0.000	1.214
H4	0.000	0.000	-2.319

	C1	C2	O3	H4
C1		1.2682	1.1958	2.3370
C2	1.2682		2.4640	1.0688
O3	1.1958	2.4640		3.5328
H4	2.3370	1.0688	3.5328

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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-151.766729
Energy at 298.15K
HF Energy	-151.766729
Nuclear repulsion energy	51.915435

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'	3265	3232	26.86	79.87	0.30	0.47
2	A'	2063	2042	205.25	2.43	0.29	0.45
3	A'	1221	1209	6.25	27.52	0.25	0.40
4	A'	570	564	93.48	5.46	0.41	0.58
5	A'	520	514	104.44	2.75	0.32	0.48
6	A"	492	487	2.16	0.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.136	-0.589
O3	-1.123	0.433
H4	2.166	-0.254

	C1	C2	O3	H4
C1		1.3051	1.1852	2.1878
C2	1.3051		2.4792	1.0836
O3	1.1852	2.4792		3.3598
H4	2.1878	1.0836	3.3598

Number	Element	Mulliken
1	C	0.396
2	C	-0.414
3	O	-0.212
4	H	0.230

	x	y	z	Total
	0.000	0.000	-1.953	1.953
CHELPG
AIM
ESP

<r²>	36.377
(<r²>)^1/2	6.031

Number	Element	Mulliken
1	C	0.393
2	C	-0.416
3	O	-0.174
4	H	0.197