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	hartrees
Energy at 0K	-590.792201
Energy at 298.15K	-590.791687
HF Energy	-590.792201
Nuclear repulsion energy	80.431313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1308	1195	104.01
2	A'	757	692	97.74
3	A'	400	366	7.90

Atom	x (Å)	y (Å)
C1	0.000	1.004
F2	1.333	0.821
Cl3	-0.705	-0.789

	C1	F2	Cl3
C1		1.3449	1.9267
F2	1.3449		2.5976
Cl3	1.9267	2.5976

Number	Element	Mulliken
1	C	0.127
2	F	0.053
3	Cl	-0.180

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: PBEPBE/STO-3G

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
	1.910	0.973	0.000	2.144
CHELPG
AIM
ESP

	x	y	z
x	1.717	1.141	0.000
y	1.141	2.520	0.000
z	0.000	0.000	0.703

<r²>	60.138
(<r²>)^1/2	7.755