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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	-151.848628
Energy at 298.15K
HF Energy	-151.848628
Nuclear repulsion energy	51.234758

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	3433	3407	86.21	51.96	0.21	0.35
2	Σ	1996	1981	81.06	0.34	0.06	0.12
3	Σ	1205	1196	24.98	28.60	0.27	0.42
4	Π	481	478	1.81	1.34	0.75	0.86
4	Π	476	472	30.24	0.39	0.75	0.86
5	Π	446	442	0.12	1.17	0.75	0.86
5	Π	251i	249i	141.30	4.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.005
C2	0.000	0.000	-1.266
O3	0.000	0.000	1.238
H4	0.000	0.000	-2.336

	C1	C2	O3	H4
C1		1.2712	1.2332	2.3409
C2	1.2712		2.5044	1.0697
O3	1.2332	2.5044		3.5741
H4	2.3409	1.0697	3.5741

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

using model chemistry: BLYP/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-151.849360
Energy at 298.15K
HF Energy	-151.849360
Nuclear repulsion energy	51.145071

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'	3351	3326	40.13	68.65	0.31	0.47
2	A'	1960	1945	108.67	0.58	0.56	0.72
3	A'	1196	1187	17.66	28.06	0.34	0.51
4	A'	491	487	39.92	4.71	0.28	0.43
5	A'	382	379	135.96	8.98	0.38	0.55
6	A"	449	446	0.03	1.11	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.049
C2	1.252	-0.263
O3	-1.223	0.150
H4	2.270	0.088

	C1	C2	O3	H4
C1		1.2905	1.2270	2.2703
C2	1.2905		2.5092	1.0769
O3	1.2270	2.5092		3.4933
H4	2.2703	1.0769	3.4933

Number	Element	Mulliken
1	C	0.087
2	C	-0.006
3	O	-0.292
4	H	0.210

	x	y	z	Total
	0.000	0.000	-2.328	2.328
CHELPG
AIM
ESP

<r²>	37.417
(<r²>)^1/2	6.117

Number	Element	Mulliken
1	C	0.202
2	C	-0.092
3	O	-0.286
4	H	0.177