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	hartrees
Energy at 0K	-597.926244
Energy at 298.15K	-597.925668
HF Energy	-597.926244
Nuclear repulsion energy	79.725563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1029	1029	219.81
2	A'	629	629	172.23
3	A'	349	349	15.53

Atom	x (Å)	y (Å)
C1	0.000	0.989
F2	1.362	0.827
Cl3	-0.721	-0.787

	C1	F2	Cl3
C1		1.3715	1.9165
F2	1.3715		2.6351
Cl3	1.9165	2.6351

Number	Element	Mulliken
1	C	0.199
2	F	-0.200
3	Cl	0.001

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: B97D3/6-31G

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
	0.493	0.265	0.000	0.560
CHELPG
AIM
ESP

	x	y	z
x	3.100	1.641	0.000
y	1.641	4.735	0.000
z	0.000	0.000	1.543

<r²>	62.713
(<r²>)^1/2	7.919