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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	-151.696106
Energy at 298.15K
HF Energy	-151.696106
Nuclear repulsion energy	51.843568

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	3531	3376	100.33	49.03	0.21	0.35
2	Σ	2063	1972	96.01	0.34	0.75	0.85
3	Σ	1272	1216	29.08	31.32	0.27	0.42
4	Π	514	491	1.84	1.15	0.75	0.86
4	Π	494	473	35.80	1.17	0.75	0.86
5	Π	468	447	1.25	0.47	0.75	0.86
5	Π	168	161	164.24	6.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.008
C2	0.000	0.000	-1.252
O3	0.000	0.000	1.223
H4	0.000	0.000	-2.315

	C1	C2	O3	H4
C1		1.2600	1.2147	2.3234
C2	1.2600		2.4747	1.0634
O3	1.2147	2.4747		3.5381
H4	2.3234	1.0634	3.5381

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

using model chemistry: PBE1PBE/6-31G

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'	3531	3375	100.31	49.01	0.21	0.35
2	A'	2063	1972	95.82	0.34	0.75	0.86
3	A'	1272	1216	29.11	31.32	0.27	0.42
4	A'	514	491	1.92	12.54	0.36	0.53
5	A'	171	163	164.13	252.95	0.34	0.51
6	A"	469	448	0.07	8.17	0.75	0.86

Number	Element	Mulliken
1	C	0.120
2	C	-0.062
3	O	-0.342
4	H	0.284

	x	y	z	Total
	0.000	0.000	-2.459	2.459
CHELPG
AIM
ESP

<r²>	36.847
(<r²>)^1/2	6.070

Number	Element	Mulliken
1	C	0.120
2	C	-0.062
3	O	-0.342
4	H	0.284