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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	-151.086054
Energy at 298.15K
HF Energy	-151.086054
Nuclear repulsion energy	51.969641

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	3503	3380	90.16	43.82	0.22	0.36
2	Σ	2051	1979	68.44	0.14	0.74	0.85
3	Σ	1282	1237	20.19	25.86	0.29	0.44
4	Π	701	676	29.47	1.13	0.75	0.86
4	Π	610	588	15.28	3.77	0.75	0.86
5	Π	528	509	4.08	0.57	0.75	0.86
5	Π	426	411	149.08	2.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.005
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.220
H4	0.000	0.000	-2.308

	C1	C2	O3	H4
C1		1.2531	1.2149	2.3131
C2	1.2531		2.4680	1.0599
O3	1.2149	2.4680		3.5280
H4	2.3131	1.0599	3.5280

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

using model chemistry: B3LYP/3-21G

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'	3502	3379	90.10	43.82	0.22	0.36
2	A'	2051	1979	68.05	0.14	0.74	0.85
3	A'	1281	1236	20.23	25.87	0.29	0.44
4	A'	610	588	15.28	6.65	0.54	0.70
5	A'	428	413	149.00	51.33	0.35	0.51
6	A"	656	633	12.26	4.51	0.75	0.86

	C1	C2	O3	H4
C1		1.2530	1.2150	2.3130
C2	1.2530		2.4680	1.0600
O3	1.2150	2.4680		3.5281
H4	2.3130	1.0600	3.5281

Number	Element	Mulliken
1	C	0.205
2	C	-0.055
3	O	-0.426
4	H	0.276

	x	y	z	Total
	0.000	0.000	-2.005	2.005
CHELPG
AIM
ESP

<r²>	36.653
(<r²>)^1/2	6.054

Number	Element	Mulliken
1	C	0.205
2	C	-0.055
3	O	-0.426
4	H	0.276