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	hartrees
Energy at 0K	-213.866935
Energy at 298.15K
HF Energy	-213.866935
Nuclear repulsion energy	67.343133

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	1.146	0.132
F3	-0.968	-0.538
H4	-0.462	1.391

	C1	O2	F3	H4
C1		1.1771	1.3473	1.0937
O2	1.1771		2.2178	2.0422
F3	1.3473	2.2178		1.9940
H4	1.0937	2.0422	1.9940

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	C1	F3	122.799		O2	C1	H4	128.094
F3	C1	H4	109.107

Number	Element	Mulliken
1	C	0.258
2	O	-0.196
3	F	-0.171
4	H	0.109

All results from a given calculation for HFCO (formyl fluoride)

using model chemistry: B3LYP/Def2TZVPP

States and conformations

	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

	x	y	z	Total
	-1.296	1.646	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	3.131	-0.004	0.000
y	-0.004	2.346	0.000
z	0.000	0.000	1.637

<r²>	35.052
(<r²>)^1/2	5.920