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	hartrees
Energy at 0K	-597.773004
Energy at 298.15K	-597.772614
HF Energy	-597.773004
Nuclear repulsion energy	85.934592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	1255	1202	234.87
2	A'	758	726	214.05
3	A'	450	431	16.85

Atom	x (Å)	y (Å)
C1	0.000	0.905
F2	1.276	0.761
Cl3	-0.675	-0.722

	C1	F2	Cl3
C1		1.2839	1.7617
F2	1.2839		2.4505
Cl3	1.7617	2.4505

Number	Element	Mulliken
1	C	0.040
2	F	0.027
3	Cl	-0.068

All results from a given calculation for CFCl (chlorofluoromethylene)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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
	0.663	-0.379	0.000	0.763
CHELPG
AIM
ESP

	x	y	z
x	3.483	1.142	0.000
y	1.142	4.529	0.000
z	0.000	0.000	2.498

<r²>	55.622
(<r²>)^1/2	7.458