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	hartrees
Energy at 0K	-597.697279
Energy at 298.15K	-597.696823
HF Energy	-597.697279
Nuclear repulsion energy	84.081965

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1165	1149	230.31
2	A'	712	703	196.98
3	A'	410	404	19.65

Atom	x (Å)	y (Å)
C1	0.000	0.929
F2	1.304	0.772
Cl3	-0.690	-0.736

	C1	F2	Cl3
C1		1.3133	1.8026
F2	1.3133		2.5004
Cl3	1.8026	2.5004

Number	Element	Mulliken
1	C	0.107
2	F	-0.107
3	Cl	-0.000

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: PBEPBE/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
	0.787	-0.250	0.000	0.825
CHELPG
AIM
ESP

	x	y	z
x	3.176	1.372	0.000
y	1.372	4.475	0.000
z	0.000	0.000	1.942

<r²>	57.454
(<r²>)^1/2	7.580