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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	-149.858209
Energy at 298.15K
HF Energy	-149.858209
Nuclear repulsion energy	50.322643

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	3561	3295	129.97	38.50	0.29	0.45
2	Σ	1987	1838	0.39	1.12	0.06	0.11
3	Σ	1199	1109	0.98	16.68	0.28	0.44
4	Π	474	439	1.61	1.01	0.75	0.86
4	Π	457	422	6.53	0.65	0.75	0.86
5	Π	392	363	2.44	0.40	0.75	0.86
5	Π	383i	354i	66.47	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-0.013
C2	0.000	0.000	-1.280
O3	0.000	0.000	1.265
H4	0.000	0.000	-2.366

	C1	C2	O3	H4
C1		1.2672	1.2783	2.3528
C2	1.2672		2.5455	1.0856
O3	1.2783	2.5455		3.6311
H4	2.3528	1.0856	3.6311

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

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

	hartrees
Energy at 0K	-149.861752
Energy at 298.15K
HF Energy	-149.861752
Nuclear repulsion energy	50.070603

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'	3363	3112	26.87	58.44	0.36	0.53
2	A'	1899	1757	3.95	0.68	0.74	0.85
3	A'	1193	1104	1.94	16.57	0.30	0.46
4	A'	568	525	108.95	4.63	0.39	0.56
5	A'	453	419	1.84	1.79	0.56	0.72
6	A"	425	393	1.71	0.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.103
C2	1.304	-0.090
O3	-1.247	-0.088
H4	2.153	0.620

	C1	C2	O3	H4
C1		1.3180	1.2614	2.2140
C2	1.3180		2.5507	1.1069
O3	1.2614	2.5507		3.4726
H4	2.2140	1.1069	3.4726

Number	Element	Mulliken
1	C	0.069
2	C	-0.111
3	O	-0.083
4	H	0.125

	x	y	z	Total
	0.000	0.000	-1.242	1.242
CHELPG
AIM
ESP

<r²>	37.225
(<r²>)^1/2	6.101

Number	Element	Mulliken
1	C	0.082
2	C	-0.109
3	O	-0.076
4	H	0.102