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	hartrees
Energy at 0K	-597.823238
Energy at 298.15K	-597.822847
HF Energy	-597.823238
Nuclear repulsion energy	85.771110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1214	1166	289.67
2	A'	756	726	249.94
3	A'	450	432	19.04

Atom	x (Å)	y (Å)
C1	0.000	0.903
F2	1.282	0.759
Cl3	-0.679	-0.721

	C1	F2	Cl3
C1		1.2904	1.7601
F2	1.2904		2.4565
Cl3	1.7601	2.4565

Number	Element	Mulliken
1	C	0.090
2	F	-0.073
3	Cl	-0.017

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: HSEh1PBE/6-311G**

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
	0.587	-0.442	0.000	0.735
CHELPG
AIM
ESP

	x	y	z
x	2.979	1.385	0.000
y	1.385	4.498	0.000
z	0.000	0.000	1.894

<r²>	56.205
(<r²>)^1/2	7.497