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	hartrees
Energy at 0K	-598.015714
Energy at 298.15K	-598.015323
HF Energy	-598.015714
Nuclear repulsion energy	85.795636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1190	1133	290.19
2	A'	770	733	259.79
3	A'	451	429	12.93

Atom	x (Å)	y (Å)
C1	0.000	0.899
F2	1.293	0.742
Cl3	-0.685	-0.710

	C1	F2	Cl3
C1		1.3027	1.7488
F2	1.3027		2.4538
Cl3	1.7488	2.4538

Number	Element	Mulliken
1	C	-0.014
2	F	-0.107
3	Cl	0.120

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: mPW1PW91/6-31+G**

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
	0.380	-0.629	0.000	0.734
CHELPG
AIM
ESP

	x	y	z
x	3.754	1.160	0.000
y	1.160	4.916	0.000
z	0.000	0.000	2.623

<r²>	56.131
(<r²>)^1/2	7.492