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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	-149.866964
Energy at 298.15K
HF Energy	-149.866964
Nuclear repulsion energy	51.023281

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	3689	3257	149.27	34.71	0.30	0.46
2	Σ	2032	1794	7.37	3.06	0.12	0.22
3	Σ	1239	1094	0.24	15.02	0.30	0.46
4	Π	571	504	8.38	0.27	0.75	0.86
4	Π	517	456	2.82	1.02	0.75	0.86
5	Π	430	380	0.51	0.90	0.75	0.86
5	Π	145	128	64.55	0.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.017
C2	0.000	0.000	-1.259
O3	0.000	0.000	1.249
H4	0.000	0.000	-2.336

	C1	C2	O3	H4
C1		1.2427	1.2657	2.3192
C2	1.2427		2.5084	1.0765
O3	1.2657	2.5084		3.5849
H4	2.3192	1.0765	3.5849

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

using model chemistry: B1B95/STO-3G

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'	3689	3257	149.17	34.69	0.30	0.46
2	A'	2032	1795	7.47	3.09	0.12	0.22
3	A'	1238	1093	0.23	15.00	0.30	0.46
4	A'	517	456	2.86	1.02	0.75	0.86
5	A'	147	130	64.45	0.47	0.71	0.83
6	A"	432	381	0.13	1.01	0.75	0.86

	C1	C2	O3	H4
C1		1.2425	1.2659	2.3191
C2	1.2425		2.5084	1.0765
O3	1.2659	2.5084		3.5849
H4	2.3191	1.0765	3.5849

Number	Element	Mulliken
1	C	0.079
2	C	-0.116
3	O	-0.095
4	H	0.133

	x	y	z	Total
	0.000	0.000	-1.364	1.364
CHELPG
AIM
ESP

<r²>	36.447
(<r²>)^1/2	6.037

Number	Element	Mulliken
1	C	0.079
2	C	-0.116
3	O	-0.095
4	H	0.133