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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	-149.870418
Energy at 298.15K
HF Energy	-149.870418
Nuclear repulsion energy	51.005788

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	3689	3689	149.33	34.56	0.30	0.46
2	Σ	2008	2008	6.33	2.40	0.10	0.18
3	Σ	1236	1236	0.24	15.71	0.30	0.46
4	Π	563	563	7.61	0.29	0.75	0.86
4	Π	520	520	3.00	0.97	0.75	0.86
5	Π	427	427	0.70	0.82	0.75	0.86
5	Π	168	168	65.81	0.50	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	-2.337

	C1	C2	O3	H4
C1		1.2439	1.2655	2.3210
C2	1.2439		2.5093	1.0771
O3	1.2655	2.5093		3.5865
H4	2.3210	1.0771	3.5865

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

using model chemistry: wB97X-D/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'	3689	3689	149.29	34.57	0.30	0.46
2	A'	2007	2007	6.36	2.41	0.10	0.18
3	A'	1235	1235	0.24	15.71	0.30	0.46
4	A'	520	520	3.03	0.98	0.74	0.85
5	A'	170	170	65.76	0.88	0.54	0.70
6	A"	472	472	0.64	1.11	0.75	0.86

	C1	C2	O3	H4
C1		1.2439	1.2656	2.3211
C2	1.2439		2.5095	1.0772
O3	1.2656	2.5095		3.5867
H4	2.3211	1.0772	3.5867

Number	Element	Mulliken
1	C	0.084
2	C	-0.117
3	O	-0.099
4	H	0.132

	x	y	z	Total
	0.000	0.000	-1.371	1.371
CHELPG
AIM
ESP

<r²>	36.483
(<r²>)^1/2	6.040

Number	Element	Mulliken
1	C	0.083
2	C	-0.117
3	O	-0.099
4	H	0.132