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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C*V	²Π
1	2	yes	CS	²A^"

	hartrees
Energy at 0K	-151.511398
Energy at 298.15K
HF Energy	-151.088983
Nuclear repulsion energy	52.544755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3564	3320	159.36
2	Σ	2289	2133	830.45
3	Σ	1409	1313	43.32
4	Π	584	544	0.03
4	Π	557	519	10.24
5	Π	404	376	39.77
5	Π	455i	424i	182.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.022
C2	0.000	0.000	-1.242
O3	0.000	0.000	1.203
H4	0.000	0.000	-2.302

	C1	C2	O3	H4
C1		1.2647	1.1802	2.3241
C2	1.2647		2.4449	1.0594
O3	1.1802	2.4449		3.5044
H4	2.3241	1.0594	3.5044

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

using model chemistry: MP3=FULL/6-31+G**

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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	hartrees
Energy at 0K	-151.514712
Energy at 298.15K
HF Energy	-151.087602
Nuclear repulsion energy	52.347522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3197	46.87
2	A'	2269	2114	796.52
3	A'	1331	1240	10.59
4	A'	592	551	9.95
5	A'	532	495	266.11
6	A"	510	475	3.48

Atom	x (Å)	y (Å)
C1	0.000	0.054
C2	1.063	-0.704
O3	-1.060	0.545
H4	2.106	-0.464

	C1	C2	O3	H4
C1		1.3050	1.1688	2.1684
C2	1.3050		2.4632	1.0702
O3	1.1688	2.4632		3.3230
H4	2.1684	1.0702	3.3230