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	hartrees
Energy at 0K	-597.988705
Energy at 298.15K	-597.988333
HF Energy	-597.988705
Nuclear repulsion energy	85.760545

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1247	1247	294.53
2	A'	780	780	241.09
3	A'	459	459	12.66

Atom	x (Å)	y (Å)
C1	0.000	0.909
F2	1.283	0.751
Cl3	-0.679	-0.718

	C1	F2	Cl3
C1		1.2925	1.7628
F2	1.2925		2.4510
Cl3	1.7628	2.4510

Number	Element	Mulliken
1	C	0.100
2	F	-0.061
3	Cl	-0.039

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: M06-2X/cc-pVDZ

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
	0.532	-0.383	0.000	0.655
CHELPG
AIM
ESP

	x	y	z
x	2.904	1.253	0.000
y	1.253	4.160	0.000
z	0.000	0.000	1.891

<r²>	55.862
(<r²>)^1/2	7.474