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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	²Π
1	2	no	CS	²A^"

	hartrees
Energy at 0K	-27.085331
Energy at 298.15K
HF Energy	-27.085331
Nuclear repulsion energy	25.988839

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	3588	3274	66.43	31.84	0.20	0.33
2	Σ	1866	1703	1.57	83.85	0.26	0.41
3	Σ	1140	1040	0.73	4.37	0.10	0.18
4	Π	549	501	55.10	0.37	0.75	0.86
4	Π	516	471	42.46	3.60	0.75	0.86
5	Π	455	415	106.11	17.61	0.75	0.86
5	Π	452	413	0.01	1.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.009
C2	0.000	0.000	-1.251
O3	0.000	0.000	1.233
H4	0.000	0.000	-2.306

	C1	C2	O3	H4
C1		1.2419	1.2412	2.2973
C2	1.2419		2.4831	1.0554
O3	1.2412	2.4831		3.5385
H4	2.2973	1.0554	3.5385

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

using model chemistry: HF/CEP-121G

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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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'	3587	3274	66.41	31.84	0.20	0.33
2	A'	1866	1702	1.59	84.00	0.26	0.41
3	A'	1140	1040	0.72	4.33	0.10	0.18
4	A'	549	501	55.19	0.37	0.75	0.86
5	A'	455	416	105.95	17.61	0.75	0.86
6	A"	513	469	40.48	4.55	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.009
C2	0.014	1.250
O3	-0.014	-1.233
H4	0.026	2.306

	C1	C2	O3	H4
C1		1.2419	1.2413	2.2973
C2	1.2419		2.4833	1.0554
O3	1.2413	2.4833		3.5386
H4	2.2973	1.0554	3.5386

Number	Element	Mulliken
1	C	0.039
2	C	-0.289
3	O	-0.069
4	H	0.319

	x	y	z	Total
	0.000	0.000	-2.374	2.374
CHELPG
AIM
ESP

<r²>	31.107
(<r²>)^1/2	5.577

Number	Element	Mulliken
1	C	0.039
2	C	-0.289
3	O	-0.069
4	H	0.319