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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	-151.826053
Energy at 298.15K
HF Energy	-151.826053
Nuclear repulsion energy	52.729719

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	3480	3480	122.18	46.33	0.22	0.36
2	Σ	2128	2128	263.28	5.11	0.73	0.84
3	Σ	1325	1325	21.62	39.39	0.19	0.32
4	Π	578	578	0.14	0.79	0.75	0.86
4	Π	534	534	12.15	1.32	0.75	0.86
5	Π	446	446	23.19	0.36	0.75	0.86
5	Π	324i	324i	132.98	8.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.236
O3	0.000	0.000	1.198
H4	0.000	0.000	-2.298

	C1	C2	O3	H4
C1		1.2579	1.1768	2.3199
C2	1.2579		2.4348	1.0620
O3	1.1768	2.4348		3.4967
H4	2.3199	1.0620	3.4967

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	-151.827782
Energy at 298.15K
HF Energy	-151.827782
Nuclear repulsion energy	52.613320

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'	3365	3365	50.57	71.86	0.31	0.47
2	A'	2122	2122	344.94	5.12	0.70	0.83
3	A'	1280	1280	5.60	34.68	0.22	0.37
4	A'	575	575	7.27	4.32	0.75	0.86
5	A'	456	456	234.42	4.58	0.10	0.18
6	A"	512	512	4.06	1.00	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.045
C2	1.014	-0.748
O3	-1.021	0.611
H4	2.083	-0.669

	C1	C2	O3	H4
C1		1.2876	1.1668	2.2016
C2	1.2876		2.4467	1.0714
O3	1.1668	2.4467		3.3567
H4	2.2016	1.0714	3.3567

Number	Element	Mulliken
1	C	0.209
2	C	-0.296
3	O	-0.186
4	H	0.273

	x	y	z	Total
	0.000	0.000	-2.079	2.079
CHELPG
AIM
ESP

<r²>	36.131
(<r²>)^1/2	6.011

Number	Element	Mulliken
1	C	0.205
2	C	-0.214
3	O	-0.151
4	H	0.160