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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	-151.649367
Energy at 298.15K
HF Energy	-151.147455
Nuclear repulsion energy	52.888661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3522	3522	158.33
2	Σ	2261	2261	763.88
3	Σ	1381	1381	32.17
4	Π	599	599	0.03
4	Π	555	555	10.49
5	Π	459	459	30.00
5	Π	395i	395i	142.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.026
C2	0.000	0.000	-1.235
O3	0.000	0.000	1.194
H4	0.000	0.000	-2.294

	C1	C2	O3	H4
C1		1.2615	1.1679	2.3199
C2	1.2615		2.4293	1.0585
O3	1.1679	2.4293		3.4878
H4	2.3199	1.0585	3.4878

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

using model chemistry: MP3/Def2TZVPP

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	-151.652552
Energy at 298.15K
HF Energy	-151.147085
Nuclear repulsion energy	52.677809

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3374	47.62
2	A'	2223	2223	707.14
3	A'	1292	1292	1.42
4	A'	613	613	45.69
5	A'	538	538	223.30
6	A"	530	530	4.35

Atom	x (Å)	y (Å)
C1	0.000	0.051
C2	0.983	-0.802
O3	-0.992	0.646
H4	2.044	-0.664

	C1	C2	O3	H4
C1		1.3015	1.1569	2.1655
C2	1.3015		2.4489	1.0705
O3	1.1569	2.4489		3.3069
H4	2.1655	1.0705	3.3069