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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	-151.812881
Energy at 298.15K
HF Energy	-151.812881
Nuclear repulsion energy	51.903049

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	3368	96.93	49.82	0.21	0.35
2	Σ	2055	1960	87.92	0.25	0.71	0.83
3	Σ	1270	1212	30.70	31.03	0.27	0.42
4	Π	521	497	35.72	0.75	0.75	0.86
4	Π	512	489	1.87	1.19	0.75	0.86
5	Π	468	446	0.08	0.95	0.75	0.86
5	Π	175	167	159.32	5.88	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.007
C2	0.000	0.000	-1.250
O3	0.000	0.000	1.222
H4	0.000	0.000	-2.312

	C1	C2	O3	H4
C1		1.2565	1.2150	2.3182
C2	1.2565		2.4715	1.0617
O3	1.2150	2.4715		3.5332
H4	2.3182	1.0617	3.5332

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

using model chemistry: B1B95/6-31G

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	3367	96.90	49.82	0.21	0.35
2	A'	2055	1960	87.69	0.25	0.70	0.83
3	A'	1271	1212	30.73	31.04	0.27	0.42
4	A'	512	489	1.94	1.18	0.75	0.86
5	A'	178	170	159.20	5.92	0.75	0.85
6	A"	482	460	10.86	1.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.006
C2	-0.005	-1.250
O3	0.005	1.222
H4	-0.009	-2.312

	C1	C2	O3	H4
C1		1.2564	1.2150	2.3181
C2	1.2564		2.4714	1.0618
O3	1.2150	2.4714		3.5332
H4	2.3181	1.0618	3.5332

Number	Element	Mulliken
1	C	0.120
2	C	-0.056
3	O	-0.335
4	H	0.270

	x	y	z	Total
	0.000	0.000	-2.492	2.492
CHELPG
AIM
ESP

<r²>	36.741
(<r²>)^1/2	6.061

Number	Element	Mulliken
1	C	0.120
2	C	-0.055
3	O	-0.335
4	H	0.270