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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	-150.909549
Energy at 298.15K
HF Energy	-150.909549
Nuclear repulsion energy	52.040394

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	3516	3377	95.04	42.67	0.21	0.35
2	Σ	2072	1990	73.09	0.34	0.65	0.79
3	Σ	1297	1246	20.01	26.38	0.29	0.44
4	Π	697	669	31.27	1.37	0.75	0.86
4	Π	617	593	18.54	3.99	0.75	0.86
5	Π	526	505	5.91	0.36	0.75	0.86
5	Π	451	433	156.37	2.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.218
H4	0.000	0.000	-2.308

	C1	C2	O3	H4
C1		1.2537	1.2110	2.3148
C2	1.2537		2.4647	1.0611
O3	1.2110	2.4647		3.5258
H4	2.3148	1.0611	3.5258

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

using model chemistry: PBE1PBE/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'	3516	3377	94.98	42.66	0.21	0.35
2	A'	2072	1990	72.73	0.33	0.66	0.80
3	A'	1297	1246	20.05	26.39	0.29	0.44
4	A'	617	593	18.57	18.09	0.41	0.58
5	A'	451	433	156.26	203.01	0.34	0.50
6	A"	599	576	2.48	1.50	0.75	0.86

	C1	C2	O3	H4
C1		1.2536	1.2111	2.3147
C2	1.2536		2.4647	1.0611
O3	1.2111	2.4647		3.5258
H4	2.3147	1.0611	3.5258

Number	Element	Mulliken
1	C	0.220
2	C	-0.090
3	O	-0.441
4	H	0.311

	x	y	z	Total
	0.000	0.000	-2.038	2.038
CHELPG
AIM
ESP

<r²>	36.626
(<r²>)^1/2	6.052

Number	Element	Mulliken
1	C	0.219
2	C	-0.089
3	O	-0.441
4	H	0.311