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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	-151.056933
Energy at 298.15K
HF Energy	-151.056933
Nuclear repulsion energy	51.503371

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	3427	3405	81.22	45.17	0.22	0.36
2	Σ	2014	2001	63.11	0.12	0.03	0.05
3	Σ	1235	1227	16.70	24.56	0.28	0.44
4	Π	679	674	25.41	1.05	0.75	0.86
4	Π	587	584	7.26	3.38	0.75	0.86
5	Π	510	506	4.88	0.68	0.75	0.86
5	Π	346	343	142.70	2.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.005
C2	0.000	0.000	-1.259
O3	0.000	0.000	1.232
H4	0.000	0.000	-2.325

	C1	C2	O3	H4
C1		1.2638	1.2270	2.3300
C2	1.2638		2.4908	1.0662
O3	1.2270	2.4908		3.5570
H4	2.3300	1.0662	3.5570

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

using model chemistry: BLYP/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)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3427	3404	81.20	45.18	0.22	0.36
2	A'	2014	2001	62.93	0.12	0.02	0.05
3	A'	1235	1227	16.72	24.57	0.28	0.44
4	A'	588	584	7.24	3.50	0.73	0.84
5	A'	347	344	142.66	7.60	0.43	0.60
6	A"	676	671	21.58	2.18	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	-0.005
C2	-0.017	1.259
O3	0.017	-1.232
H4	-0.032	2.325

	C1	C2	O3	H4
C1		1.2637	1.2272	2.3300
C2	1.2637		2.4909	1.0663
O3	1.2272	2.4909		3.5572
H4	2.3300	1.0663	3.5572

Number	Element	Mulliken
1	C	0.186
2	C	-0.035
3	O	-0.397
4	H	0.245

	x	y	z	Total
	0.000	0.000	-1.868	1.868
CHELPG
AIM
ESP

<r²>	37.092
(<r²>)^1/2	6.090

Number	Element	Mulliken
1	C	0.186
2	C	-0.035
3	O	-0.397
4	H	0.246