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	hartrees
Energy at 0K	-598.122547
Energy at 298.15K	-598.122152
HF Energy	-598.122547
Nuclear repulsion energy	85.897801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1218	1166	301.35
2	A'	749	717	259.05
3	A'	448	428	18.51

Atom	x (Å)	y (Å)
C1	0.000	0.901
F2	1.281	0.758
Cl3	-0.678	-0.720

	C1	F2	Cl3
C1		1.2886	1.7568
F2	1.2886		2.4536
Cl3	1.7568	2.4536

Number	Element	Mulliken
1	C	0.096
2	F	-0.062
3	Cl	-0.034

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: B1B95/TZVP

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
	0.462	-0.592	0.000	0.751
CHELPG
AIM
ESP

	x	y	z
x	3.357	1.219	0.000
y	1.219	4.632	0.000
z	0.000	0.000	2.347

<r²>	56.028
(<r²>)^1/2	7.485