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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	-149.881711
Energy at 298.15K
HF Energy	-149.881711
Nuclear repulsion energy	51.019430

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	3701	3253	150.59	34.12	0.29	0.46
2	Σ	2022	1777	6.15	2.78	0.12	0.21
3	Σ	1243	1093	0.24	15.07	0.30	0.46
4	Π	544	478	8.02	0.28	0.75	0.86
4	Π	517	455	2.60	0.98	0.75	0.86
5	Π	430	378	0.65	0.80	0.75	0.86
5	Π	104	91	65.68	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.016
C2	0.000	0.000	-1.260
O3	0.000	0.000	1.249
H4	0.000	0.000	-2.336

	C1	C2	O3	H4
C1		1.2444	1.2645	2.3205
C2	1.2444		2.5089	1.0761
O3	1.2645	2.5089		3.5851
H4	2.3205	1.0761	3.5851

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

using model chemistry: mPW1PW91/STO-3G

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'	3700	3252	150.55	34.13	0.29	0.46
2	A'	2021	1776	6.18	2.78	0.12	0.21
3	A'	1242	1092	0.24	15.06	0.30	0.46
4	A'	518	455	2.61	2.57	0.47	0.64
5	A'	107	94	65.64	46.88	0.34	0.50
6	A"	444	390	0.02	1.06	0.75	0.86

	C1	C2	O3	H4
C1		1.2444	1.2647	2.3206
C2	1.2444		2.5091	1.0762
O3	1.2647	2.5091		3.5853
H4	2.3206	1.0762	3.5853

Number	Element	Mulliken
1	C	0.077
2	C	-0.119
3	O	-0.092
4	H	0.134

	x	y	z	Total
	0.000	0.000	-1.339	1.339
CHELPG
AIM
ESP

<r²>	36.456
(<r²>)^1/2	6.038

Number	Element	Mulliken
1	C	0.077
2	C	-0.119
3	O	-0.092
4	H	0.134