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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	-151.786840
Energy at 298.15K
HF Energy	-151.786840
Nuclear repulsion energy	52.669637

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	3488	3343	107.82	42.31	0.27	0.43
2	Σ	2146	2057	237.24	3.12	0.62	0.77
3	Σ	1328	1273	23.51	32.46	0.24	0.38
4	Π	585	561	0.11	1.33	0.75	0.86
4	Π	539	516	11.28	1.48	0.75	0.86
5	Π	421	404	27.06	0.42	0.75	0.86
5	Π	354i	340i	150.31	7.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.021
C2	0.000	0.000	-1.238
O3	0.000	0.000	1.200
H4	0.000	0.000	-2.301

	C1	C2	O3	H4
C1		1.2588	1.1786	2.3223
C2	1.2588		2.4373	1.0635
O3	1.1786	2.4373		3.5008
H4	2.3223	1.0635	3.5008

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

using model chemistry: PBE1PBE/6-311G*

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	-151.788874
Energy at 298.15K
HF Energy	-151.788874
Nuclear repulsion energy	52.537494

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'	3370	3230	38.98	71.26	0.35	0.52
2	A'	2136	2047	324.48	3.93	0.41	0.58
3	A'	1281	1228	6.71	28.83	0.30	0.46
4	A'	574	550	9.60	5.30	0.75	0.86
5	A'	482	462	244.97	6.48	0.12	0.22
6	A"	513	492	4.92	1.24	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.046
C2	1.026	-0.736
O3	-1.031	0.596
H4	2.094	-0.633

	C1	C2	O3	H4
C1		1.2894	1.1686	2.2014
C2	1.2894		2.4501	1.0733
O3	1.1686	2.4501		3.3581
H4	2.2014	1.0733	3.3581

Number	Element	Mulliken
1	C	0.210
2	C	-0.258
3	O	-0.232
4	H	0.280

	x	y	z	Total
	0.000	0.000	-2.071	2.071
CHELPG
AIM
ESP

<r²>	36.091
(<r²>)^1/2	6.008

Number	Element	Mulliken
1	C	0.256
2	C	-0.323
3	O	-0.213
4	H	0.280