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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	-151.890760
Energy at 298.15K
HF Energy	-151.890760
Nuclear repulsion energy	51.764871

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	3393	94.51	49.23	0.23	0.38
2	Σ	2059	2042	138.00	0.50	0.62	0.77
3	Σ	1262	1252	21.38	29.66	0.25	0.41
4	Π	531	526	0.00	1.86	0.75	0.86
4	Π	486	482	6.63	1.44	0.75	0.86
5	Π	413	409	23.36	0.00	0.75	0.86
5	Π	445i	441i	123.77	3.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.015
C2	0.000	0.000	-1.257
O3	0.000	0.000	1.223
H4	0.000	0.000	-2.328

	C1	C2	O3	H4
C1		1.2721	1.2077	2.3427
C2	1.2721		2.4797	1.0706
O3	1.2077	2.4797		3.5504
H4	2.3427	1.0706	3.5504

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	-151.894760
Energy at 298.15K
HF Energy	-151.894760
Nuclear repulsion energy	51.583811

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'	3253	3226	15.97	88.53	0.31	0.48
2	A'	2018	2001	193.02	2.11	0.30	0.47
3	A'	1208	1198	7.29	26.73	0.28	0.44
4	A'	584	579	182.78	10.90	0.29	0.44
5	A'	508	504	15.18	2.25	0.74	0.85
6	A"	468	465	0.99	0.41	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.062
C2	1.190	-0.489
O3	-1.166	0.329
H4	2.188	-0.065

	C1	C2	O3	H4
C1		1.3111	1.1960	2.1915
C2	1.3111		2.4936	1.0846
O3	1.1960	2.4936		3.3767
H4	2.1915	1.0846	3.3767

Number	Element	Mulliken
1	C	0.281
2	C	-0.097
3	O	-0.369
4	H	0.186

	x	y	z	Total
	0.000	0.000	-2.057	2.057
CHELPG
AIM
ESP

<r²>	36.748
(<r²>)^1/2	6.062

Number	Element	Mulliken
1	C	0.379
2	C	-0.236
3	O	-0.328
4	H	0.185