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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	-151.040349
Energy at 298.15K
HF Energy	-151.040349
Nuclear repulsion energy	52.072021

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	3522	3362	94.20	42.50	0.21	0.35
2	Σ	2070	1976	73.50	0.35	0.65	0.78
3	Σ	1297	1238	20.16	26.39	0.28	0.44
4	Π	697	665	31.25	1.41	0.75	0.86
4	Π	618	590	18.51	3.99	0.75	0.86
5	Π	526	502	5.89	0.34	0.75	0.86
5	Π	450	430	156.85	2.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.246
O3	0.000	0.000	1.217
H4	0.000	0.000	-2.306

	C1	C2	O3	H4
C1		1.2529	1.2104	2.3127
C2	1.2529		2.4633	1.0599
O3	1.2104	2.4633		3.5232
H4	2.3127	1.0599	3.5232

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

using model chemistry: mPW1PW91/3-21G

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'	3522	3362	94.13	42.50	0.21	0.35
2	A'	2070	1976	73.05	0.35	0.65	0.79
3	A'	1297	1238	20.22	26.40	0.29	0.44
4	A'	618	590	18.54	6.58	0.56	0.72
5	A'	451	431	156.72	39.71	0.35	0.52
6	A"	605	577	3.19	1.56	0.75	0.86

	C1	C2	O3	H4
C1		1.2527	1.2106	2.3126
C2	1.2527		2.4633	1.0599
O3	1.2106	2.4633		3.5232
H4	2.3126	1.0599	3.5232

Number	Element	Mulliken
1	C	0.219
2	C	-0.088
3	O	-0.442
4	H	0.312

	x	y	z	Total
	0.000	0.000	-2.051	2.051
CHELPG
AIM
ESP

<r²>	36.578
(<r²>)^1/2	6.048

Number	Element	Mulliken
1	C	0.219
2	C	-0.088
3	O	-0.442
4	H	0.312