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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	-151.872493
Energy at 298.15K
HF Energy	-151.872493
Nuclear repulsion energy	52.253255

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	3421	3421	88.29	43.94	0.28	0.43
2	Σ	2086	2086	197.89	1.12	0.75	0.86
3	Σ	1272	1272	22.46	31.95	0.24	0.38
4	Π	555	555	0.03	1.26	0.75	0.86
4	Π	509	509	7.19	1.53	0.75	0.86
5	Π	402	402	28.27	0.52	0.75	0.86
5	Π	435i	435i	141.43	7.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.019
C2	0.000	0.000	-1.247
O3	0.000	0.000	1.210
H4	0.000	0.000	-2.313

	C1	C2	O3	H4
C1		1.2661	1.1909	2.3324
C2	1.2661		2.4570	1.0663
O3	1.1909	2.4570		3.5233
H4	2.3324	1.0663	3.5233

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

using model chemistry: B97D3/6-311G*

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.876281
Energy at 298.15K
HF Energy	-151.876281
Nuclear repulsion energy	52.060997

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'	3258	3258	14.93	85.32	0.35	0.52
2	A'	2053	2053	255.56	2.81	0.44	0.61
3	A'	1215	1215	7.31	28.33	0.28	0.44
4	A'	582	582	155.73	10.10	0.30	0.46
5	A'	527	527	61.86	2.36	0.39	0.56
6	A"	486	486	1.95	0.40	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.055
C2	1.122	-0.610
O3	-1.111	0.453
H4	2.154	-0.291

	C1	C2	O3	H4
C1		1.3041	1.1802	2.1819
C2	1.3041		2.4731	1.0800
O3	1.1802	2.4731		3.3490
H4	2.1819	1.0800	3.3490

Number	Element	Mulliken
1	C	0.208
2	C	-0.248
3	O	-0.215
4	H	0.255

	x	y	z	Total
	0.000	0.000	-2.012	2.012
CHELPG
AIM
ESP

<r²>	36.455
(<r²>)^1/2	6.038

Number	Element	Mulliken
1	C	0.253
2	C	-0.318
3	O	-0.192
4	H	0.257