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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	-151.023081
Energy at 298.15K
HF Energy	-151.023081
Nuclear repulsion energy	51.979503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ	3505	3362	92.95
2	Σ	2065	1981	74.76
3	Σ	1287	1235	19.84
4	Π	694	666	30.84
4	Π	613	589	16.35
5	Π	523	502	5.93
5	Π	434	416	156.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.248
O3	0.000	0.000	1.220
H4	0.000	0.000	-2.309

	C1	C2	O3	H4
C1		1.2550	1.2127	2.3164
C2	1.2550		2.4677	1.0614
O3	1.2127	2.4677		3.5291
H4	2.3164	1.0614	3.5291

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

using model chemistry: B3PW91/3-21G*

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)
1	A'	3504	3362	92.91
2	A'	2065	1981	74.49
3	A'	1287	1235	19.87
4	A'	613	589	16.36
5	A'	434	417	156.65
6	A"	638	612	8.91

	C1	C2	O3	H4
C1		1.2549	1.2128	2.3163
C2	1.2549		2.4677	1.0614
O3	1.2128	2.4677		3.5291
H4	2.3163	1.0614	3.5291

Number	Element	Mulliken
1	C	0.214
2	C	-0.086
3	O	-0.435
4	H	0.307

	x	y	z	Total
	0.000	0.000	-2.033	2.033
CHELPG
AIM
ESP

<r²>	36.659
(<r²>)^1/2	6.055

Number	Element	Mulliken
1	C	0.214
2	C	-0.085
3	O	-0.435
4	H	0.307